Tirzepatide

C₂₂₅H₃₄₈N₄₈O₆₈CAS 2023788-19-24813.53 g/mol

Open in Covalent MOL file

Alcohol Amide Carboxylic acid Ether Phenol Primary amine

Properties

Molecular formula: C₂₂₅H₃₄₈N₄₈O₆₈
Molar mass: 4813.53 g/mol
Exact mass: 4810.5249 Da
logP: -12.10Crippen estimate
Polar surface area: 1789.6 Å²
H-bond donors / acceptors: 58 / 65
Rotatable bonds: 163
Stereocentres: S, S, S, S, S, S, S, S, S, S, S, S, S, S, S, S, S, S, S, S, S, S, S, S, S, S, S, S, S, S, S, S, S, R, S, S, R, S, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

Search the SDS library

Identifiers

CAS number

2023788-19-2

SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@@H](C(=O)O)NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N4CCC[C@H]4C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N5CCC[C@H]5C(=O)N6CCC[C@H]6C(=O)N7CCC[C@H]7C(=O)N[C@@H](CO)C(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)C(C)(C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CC8=CC=C(C=C8)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC9=CC=CC=C9)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@H](CC1=CC=C(C=C1)O)N

InChIKey

BTSOGEDATSQOAF-MCNPHUAVSA-N

InChI

InChI=1S/C225H348N48O68/c1-23-126(10)183(264-198(311)146(64-50-52-88-226)246-202(315)157(109-180(297)298)252-199(312)152(103-124(6)7)261-223(337)225(21,22)269-217(330)185(128(12)25-3)266-209(322)163(120-278)257-200(313)153(107-138-74-78-141(282)79-75-138)250-203(316)158(110-181(299)300)253-207(320)162(119-277)259-216(329)187(134(18)280)267-206(319)155(106-136-60-44-41-45-61-136)254-215(328)186(133(17)279)262-174(289)114-237-193(306)147(83-87-179(295)296)260-222(336)224(19,20)268-192(305)143(227)104-137-72-76-140(281)77-73-137)214(327)242-131(15)190(303)244-148(80-84-168(228)283)196(309)245-145(65-51-53-89-231-175(290)121-340-100-99-339-97-91-233-176(291)122-341-101-98-338-96-90-232-170(285)86-82-150(221(334)335)243-171(286)70-46-38-36-34-32-30-28-26-27-29-31-33-35-37-39-47-71-178(293)294)195(308)240-130(14)191(304)248-154(105-135-58-42-40-43-59-135)205(318)263-182(125(8)9)212(325)247-149(81-85-169(229)284)197(310)251-156(108-139-111-234-144-63-49-48-62-142(139)144)201(314)249-151(102-123(4)5)204(317)265-184(127(11)24-2)213(326)241-129(13)189(302)236-112-172(287)235-115-177(292)270-92-54-66-164(270)210(323)258-161(118-276)208(321)256-160(117-275)194(307)238-113-173(288)239-132(16)218(331)272-94-56-68-166(272)220(333)273-95-57-69-167(273)219(332)271-93-55-67-165(271)211(324)255-159(116-274)188(230)301/h40-45,48-49,58-63,72-79,111,123-134,143,145-167,182-187,234,274-282H,23-39,46-47,50-57,64-71,80-110,112-122,226-227H2,1-22H3,(H2,228,283)(H2,229,284)(H2,230,301)(H,231,290)(H,232,285)(H,233,291)(H,235,287)(H,236,302)(H,237,306)(H,238,307)(H,239,288)(H,240,308)(H,241,326)(H,242,327)(H,243,286)(H,244,303)(H,245,309)(H,246,315)(H,247,325)(H,248,304)(H,249,314)(H,250,316)(H,251,310)(H,252,312)(H,253,320)(H,254,328)(H,255,324)(H,256,321)(H,257,313)(H,258,323)(H,259,329)(H,260,336)(H,261,337)(H,262,289)(H,263,318)(H,264,311)(H,265,317)(H,266,322)(H,267,319)(H,268,305)(H,269,330)(H,293,294)(H,295,296)(H,297,298)(H,299,300)(H,334,335)/t126-,127-,128-,129-,130-,131-,132-,133+,134+,143-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,182-,183-,184-,185-,186-,187-/m0/s1

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 11.50 (br s, 1H), 11.50 (br s, 1H), 11.50 (br s, 1H), 11.50 (br s, 1H), 11.50 (br s, 1H), 8.10 (br s, 1H), 7.65 (dd, J = 7.9, 1.2 Hz, 1H), 7.40 (dd, J = 8.1, 1.0 Hz, 1H), 7.30 (m, J = 7.7 Hz, 2H), 7.30 (m, J = 7.7 Hz, 2H), 7.22 (m, J = 7.7, 1.6 Hz, 2H), 7.22 (m, J = 7.7, 1.6 Hz, 2H), 7.19 (m, J = 7.7, 1.6 Hz, 1H), 7.19 (m, J = 8.1, 7.1, 1.2 Hz, 1H), 7.19 (m, J = 7.7, 1.6 Hz, 1H), 7.12 (m, J = 7.9, 7.1, 1.0 Hz, 1H), 7.10 (d, J = 7.7 Hz, 2H), 7.10 (d, J = 7.7 Hz, 2H), 7.07 (s, 1H), 6.74 (d, J = 7.7 Hz, 2H), 6.74 (d, J = 7.7 Hz, 2H), 5.90 (br d, J = 5.0 Hz, 1H), 5.90 (br d, J = 5.0 Hz, 1H), 5.90 (br d, J = 5.0 Hz, 1H), 5.90 (br t, J = 5.0 Hz, 1H), 5.90 (br t, J = 5.0 Hz, 1H), 5.90 (br t, J = 5.0 Hz, 1H), 5.90 (br d, J = 5.0 Hz, 1H), 5.90 (br d, J = 5.0 Hz, 1H), 5.90 (br d, J = 5.0 Hz, 1H), 5.90 (br d, J = 5.0 Hz, 1H), 5.90 (br d, J = 5.0 Hz, 1H), 5.90 (br d, J = 5.0 Hz, 1H), 5.90 (br d, J = 5.0 Hz, 1H), 5.90 (br d, J = 5.0 Hz, 1H), 5.90 (br d, J = 5.0 Hz, 1H), 5.90 (br t, J = 5.0 Hz, 1H), 5.90 (br t, J = 5.0 Hz, 1H), 5.90 (br d, J = 5.0 Hz, 1H), 5.90 (br d, J = 5.0 Hz, 1H), 5.90 (br t, J = 5.0 Hz, 1H), 5.90 (br d, J = 5.0 Hz, 1H), 5.90 (br d, J = 5.0 Hz, 1H), 5.90 (br d, J = 5.0 Hz, 1H), 5.90 (br d, J = 5.0 Hz, 1H), 5.90 (br d, J = 5.0 Hz, 1H), 5.90 (br d, J = 5.0 Hz, 1H), 5.90 (br s, 1H), 5.90 (br d, J = 5.0 Hz, 1H), 5.90 (br d, J = 5.0 Hz, 1H), 5.90 (br d, J = 5.0 Hz, 1H), 5.90 (br d, J = 5.0 Hz, 1H), 5.90 (br d, J = 5.0 Hz, 1H), 5.90 (br d, J = 5.0 Hz, 1H), 5.90 (br d, J = 5.0 Hz, 1H), 5.90 (br d, J = 5.0 Hz, 1H), 5.90 (br t, J = 5.0 Hz, 1H), 5.90 (br d, J = 5.0 Hz, 1H), 5.90 (br s, 1H), 5.80 (br s, 2H), 5.80 (br s, 2H), 5.80 (br s, 2H), 5.30 (br s, 1H), 5.30 (br s, 1H), 5.09 (td, J = 7.0, 5.0 Hz, 1H), 5.09 (td, J = 7.0, 5.0 Hz, 1H), 5.09 (td, J = 7.0, 5.0 Hz, 1H), 5.09 (td, J = 7.0, 5.0 Hz, 1H), 5.09 (td, J = 7.0, 5.0 Hz, 1H), 5.09 (dd, J = 7.0, 5.0 Hz, 1H), 5.09 (dd, J = 7.0, 5.0 Hz, 1H), 5.08 (td, J = 7.0, 5.0 Hz, 1H), 5.08 (td, J = 7.0, 5.0 Hz, 1H), 5.08 (td, J = 7.0, 5.0 Hz, 1H), 5.08 (td, J = 7.0, 5.0 Hz, 1H), 5.03 (td, J = 7.0, 5.0 Hz, 1H), 5.03 (td, J = 7.0, 5.0 Hz, 1H), 4.87 (td, J = 7.0, 5.0 Hz, 1H), 4.73 (dd, J = 7.0, 5.0 Hz, 1H), 4.73 (qd, J = 7.0, 5.0 Hz, 1H), 4.73 (td, J = 7.0, 5.0 Hz, 1H), 4.73 (td, J = 7.0, 5.0 Hz, 1H), 4.73 (qd, J = 7.0, 5.0 Hz, 1H), 4.73 (dd, J = 7.0, 5.0 Hz, 1H), 4.73 (td, J = 7.0, 5.0 Hz, 1H), 4.73 (td, J = 7.0, 5.0 Hz, 1H), 4.73 (dd, J = 7.0, 5.0 Hz, 1H), 4.73 (qd, J = 7.0, 5.0 Hz, 1H), 4.73 (qd, J = 7.0, 5.0 Hz, 1H), 4.73 (td, J = 7.0, 5.0 Hz, 1H), 4.73 (td, J = 7.0, 5.0 Hz, 1H), 4.73 (dd, J = 7.0, 5.0 Hz, 1H), 4.73 (td, J = 7.0, 5.0 Hz, 1H), 4.55 (quint, J = 7.0 Hz, 1H), 4.55 (quint, J = 7.0 Hz, 1H), 4.26 (t, J = 7.0 Hz, 1H), 4.26 (t, J = 7.0 Hz, 1H), 4.26 (t, J = 7.0 Hz, 1H), 4.26 (t, J = 7.0 Hz, 1H), 4.21 (s, 2H), 4.21 (s, 2H), 4.15 (d, J = 7.0 Hz, 2H), 4.15 (d, J = 7.0 Hz, 2H), 4.15 (d, J = 7.0 Hz, 2H), 4.15 (d, J = 7.0 Hz, 2H), 4.15 (d, J = 7.0 Hz, 2H), 4.10 (t, J = 7.0 Hz, 1H), 4.04 (d, J = 5.0 Hz, 2H), 4.04 (d, J = 5.0 Hz, 2H), 4.04 (d, J = 5.0 Hz, 2H), 4.04 (d, J = 5.0 Hz, 2H), 3.78 (m, J = 7.0 Hz, 2H), 3.78 (m, J = 7.0 Hz, 2H), 3.78 (m, J = 7.0 Hz, 2H), 3.78 (m, J = 7.0 Hz, 2H), 3.73 (t, J = 7.0 Hz, 2H), 3.73 (t, J = 7.0 Hz, 2H), 3.61 (td, J = 7.0, 5.0 Hz, 2H), 3.61 (td, J = 7.0, 5.0 Hz, 2H), 3.41 (t, J = 7.0 Hz, 2H), 3.41 (t, J = 7.0 Hz, 2H), 3.41 (t, J = 7.0 Hz, 2H), 3.41 (t, J = 7.0 Hz, 2H), 3.28 (td, J = 7.0, 5.0 Hz, 2H), 3.16 (d, J = 7.0 Hz, 2H), 3.16 (d, J = 7.0 Hz, 2H), 3.16 (d, J = 7.0 Hz, 2H), 3.16 (d, J = 7.0 Hz, 2H), 3.12 (d, J = 7.0 Hz, 2H), 2.91 (d, J = 7.0 Hz, 2H), 2.91 (d, J = 7.0 Hz, 2H), 2.68 (t, J = 7.0 Hz, 2H), 2.38 (t, J = 7.0 Hz, 2H), 2.38 (t, J = 7.0 Hz, 2H), 2.22 (t, J = 7.0 Hz, 2H), 2.22 (t, J = 7.0 Hz, 2H), 2.22 (t, J = 7.0 Hz, 2H), 2.22 (t, J = 7.0 Hz, 2H), 2.16 (q, J = 7.0 Hz, 2H), 2.16 (q, J = 7.0 Hz, 2H), 2.16 (q, J = 7.0 Hz, 2H), 2.16 (q, J = 7.0 Hz, 2H), 2.10 (q, J = 7.0 Hz, 2H), 2.10 (q, J = 7.0 Hz, 2H), 2.08 (sept, J = 7.0 Hz, 1H), 2.08 (m, J = 7.0 Hz, 1H), 2.08 (sept, J = 7.0 Hz, 1H), 2.08 (sept, J = 7.0 Hz, 1H), 2.05 (q, J = 7.0 Hz, 2H), 2.05 (q, J = 7.0 Hz, 2H), 2.00 (br s, 1H), 2.00 (br s, 1H), 2.00 (br s, 1H), 2.00 (br s, 1H), 2.00 (br s, 1H), 2.00 (br s, 1H), 2.00 (br s, 1H), 1.91 (quint, J = 7.0 Hz, 2H), 1.91 (quint, J = 7.0 Hz, 2H), 1.91 (quint, J = 7.0 Hz, 2H), 1.91 (quint, J = 7.0 Hz, 2H), 1.80 (q, J = 7.0 Hz, 2H), 1.80 (t, J = 7.0 Hz, 2H), 1.80 (q, J = 7.0 Hz, 2H), 1.80 (t, J = 7.0 Hz, 2H), 1.57 (quint, J = 7.0 Hz, 2H), 1.55 (quint, J = 7.0 Hz, 2H), 1.55 (m, J = 7.0 Hz, 1H), 1.55 (m, J = 7.0 Hz, 1H), 1.52 (quint, J = 7.0 Hz, 2H), 1.51 (quint, J = 7.0 Hz, 2H), 1.39 (d, J = 7.0 Hz, 3H), 1.39 (d, J = 7.0 Hz, 3H), 1.39 (d, J = 7.0 Hz, 3H), 1.39 (d, J = 7.0 Hz, 3H), 1.39 (s, 6H), 1.39 (s, 6H), 1.27 (quint, J = 7.0 Hz, 2H), 1.27 (quint, J = 7.0 Hz, 2H), 1.27 (m, J = 7.0 Hz, 2H), 1.27 (m, J = 7.0 Hz, 2H), 1.27 (m, J = 7.0 Hz, 2H), 1.27 (m, J = 7.0 Hz, 2H), 1.27 (m, J = 7.0 Hz, 2H), 1.27 (m, J = 7.0 Hz, 2H), 1.27 (m, J = 7.0 Hz, 2H), 1.27 (m, J = 7.0 Hz, 2H), 1.27 (m, J = 7.0 Hz, 2H), 1.27 (m, J = 7.0 Hz, 2H), 1.27 (m, J = 7.0 Hz, 2H), 1.27 (m, J = 7.0 Hz, 2H), 1.27 (m, J = 7.0 Hz, 2H), 1.27 (m, J = 7.0 Hz, 2H), 1.27 (quint, J = 7.0 Hz, 2H), 1.27 (quint, J = 7.0 Hz, 2H), 1.27 (quint, J = 7.0 Hz, 2H), 1.22 (d, J = 7.0 Hz, 3H), 1.22 (d, J = 7.0 Hz, 3H), 1.20 (br s, 2H), 1.20 (br s, 2H), 0.86 (t, J = 7.0 Hz, 3H), 0.86 (d, J = 7.0 Hz, 3H), 0.86 (d, J = 7.0 Hz, 6H), 0.86 (d, J = 7.0 Hz, 6H), 0.86 (d, J = 7.0 Hz, 3H), 0.86 (t, J = 7.0 Hz, 3H), 0.86 (d, J = 7.0 Hz, 6H), 0.86 (d, J = 7.0 Hz, 3H), 0.86 (t, J = 7.0 Hz, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 180.3, 180.3, 180.3, 180.3, 178.0, 175.9, 175.9, 174.4, 174.4, 173.6, 172.1, 172.1, 172.1, 172.1, 172.1, 172.1, 172.1, 172.1, 172.1, 172.1, 172.1, 172.1, 172.1, 172.1, 172.1, 172.1, 172.1, 172.1, 172.1, 172.1, 172.1, 172.1, 172.1, 172.1, 172.1, 172.1, 172.1, 172.1, 172.1, 172.1, 172.1, 172.1, 172.1, 172.1, 171.6, 171.6, 171.6, 171.6, 171.1, 171.1, 152.5, 152.5, 144.1, 144.1, 136.7, 136.7, 135.7, 129.2, 129.2, 128.3, 128.3, 127.8, 127.8, 127.3, 125.6, 125.6, 123.6, 122.0, 120.8, 119.8, 118.3, 115.5, 115.5, 111.1, 74.0, 74.0, 73.1, 73.1, 72.3, 72.3, 70.3, 70.3, 69.3, 69.3, 67.2, 67.2, 67.2, 67.2, 67.2, 67.0, 67.0, 67.0, 67.0, 63.8, 63.8, 63.1, 60.6, 60.6, 60.6, 60.2, 60.2, 60.2, 60.2, 60.2, 59.9, 59.9, 59.4, 59.4, 59.4, 59.4, 59.4, 57.3, 57.3, 56.7, 56.3, 56.3, 54.7, 54.5, 54.5, 53.8, 53.8, 53.8, 53.8, 52.1, 52.1, 44.8, 44.8, 44.8, 44.8, 44.7, 44.7, 44.7, 44.7, 43.6, 43.6, 43.0, 43.0, 42.3, 42.3, 40.3, 40.3, 40.3, 40.3, 40.3, 38.3, 38.3, 36.0, 35.1, 35.1, 35.1, 34.2, 34.2, 34.1, 33.7, 33.7, 30.3, 30.3, 30.3, 30.3, 30.3, 30.3, 30.3, 30.3, 30.3, 30.3, 30.3, 30.0, 29.9, 29.9, 29.9, 29.9, 29.7, 29.6, 29.4, 29.3, 29.3, 29.3, 28.0, 26.7, 26.7, 25.8, 25.8, 25.8, 25.8, 25.7, 25.1, 23.9, 23.9, 23.9, 23.1, 23.1, 23.1, 23.1, 22.4, 22.4, 21.6, 21.6, 21.3, 21.3, 19.6, 19.6, 19.6, 19.6, 16.9, 16.9, 16.2, 13.7, 13.7, 13.7, 10.8, 10.8, 10.8.

[M + H]+

[M + H]+ Calcd for C225H349N48O68 4811.5321

[M + Na]+

[M + Na]+ Calcd for C225H348N48NaO68 4833.5141

[M − H]−

[M − H]− Calcd for C225H347N48O68 4809.5176

Elemental analysis

Anal. Calcd for C225H348N48O68: C, 56.14; H, 7.29; N, 13.97.