Pituitary adenylate cyclase-activating peptide

C199H322N60O53SCAS 137061-48-44435.19 g/mol

Open in Covalent MOL file
OHNONHOHOHNOOHOHNOHONHHOOHNOHONHHNHNNH2ONHHOOHNHNNHNH2ONHH2NOHNOH2NONHSONHONHONHNH2OHNNH2ONHOHONHONHOHNONHONHONHONHH2NONHOHNOHONHH2NOHNOH2NONHNHHNH2NONHONHNH2OHNONH2OHNH2NOH2NNHOHNOOHOHNOOHNHONHNH2N
AlcoholAmideCarboxylic acidGuanidinePhenolPrimary amineSulfide

Properties

Molecular formula
C199H322N60O53S
Molar mass
4435.19 g/mol
Exact mass
4432.4066 Da
logP
-19.04Crippen estimate
Polar surface area
1908.0 Ų
H-bond donors / acceptors
69 / 64
Rotatable bonds
155
Stereocentres
S, S, S, S, R, 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, Sin SMILES atom order

Hazards

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

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Identifiers

CAS number
137061-48-4
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC5=CC=C(C=C5)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCCN)C(=O)N)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC6=CN=CN6)N
InChIKey
SIOKKMOWMDCVKB-RGBLINGASA-N
InChI
InChI=1S/C199H322N60O53S/c1-18-107(12)160(255-154(273)97-224-169(285)144(92-155(274)275)248-190(306)146(98-260)252-166(282)122(207)90-117-94-218-101-225-117)195(311)250-142(85-112-39-20-19-21-40-112)188(304)259-161(111(16)263)196(312)251-145(93-156(276)277)187(303)254-148(100-262)191(307)246-141(89-116-57-65-121(267)66-58-116)185(301)253-147(99-261)189(305)237-131(49-37-80-220-198(214)215)177(293)244-139(87-114-53-61-119(265)62-54-114)183(299)236-130(48-36-79-219-197(212)213)174(290)232-125(43-24-31-74-202)171(287)239-134(68-70-150(209)269)179(295)240-135(71-82-313-17)170(286)227-110(15)165(281)256-157(104(6)7)192(308)241-128(46-27-34-77-205)173(289)233-127(45-26-33-76-204)175(291)245-140(88-115-55-63-120(266)64-56-115)184(300)243-137(84-103(4)5)181(297)228-108(13)163(279)226-109(14)164(280)257-158(105(8)9)194(310)249-136(83-102(2)3)168(284)223-95-152(271)229-124(42-23-30-73-201)167(283)222-96-153(272)230-138(86-113-51-59-118(264)60-52-113)182(298)235-126(44-25-32-75-203)172(288)238-133(67-69-149(208)268)178(294)234-132(50-38-81-221-199(216)217)180(296)258-159(106(10)11)193(309)242-129(47-28-35-78-206)176(292)247-143(91-151(210)270)186(302)231-123(162(211)278)41-22-29-72-200/h19-21,39-40,51-66,94,101-111,122-148,157-161,260-267H,18,22-38,41-50,67-93,95-100,200-207H2,1-17H3,(H2,208,268)(H2,209,269)(H2,210,270)(H2,211,278)(H,218,225)(H,222,283)(H,223,284)(H,224,285)(H,226,279)(H,227,286)(H,228,297)(H,229,271)(H,230,272)(H,231,302)(H,232,290)(H,233,289)(H,234,294)(H,235,298)(H,236,299)(H,237,305)(H,238,288)(H,239,287)(H,240,295)(H,241,308)(H,242,309)(H,243,300)(H,244,293)(H,245,291)(H,246,307)(H,247,292)(H,248,306)(H,249,310)(H,250,311)(H,251,312)(H,252,282)(H,253,301)(H,254,303)(H,255,273)(H,256,281)(H,257,280)(H,258,296)(H,259,304)(H,274,275)(H,276,277)(H4,212,213,219)(H4,214,215,220)(H4,216,217,221)/t107-,108-,109-,110-,111+,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,157-,158-,159-,160-,161-/m0/s1

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Names and synonyms

3 names
  • Peptide PACAP
  • Pituitary adenylate cyclase-activating polypeptide
  • PACAP

Work with Pituitary adenylate cyclase-activating peptide

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

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Tanimoto similarity of circular fingerprints over the whole catalogue.

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