Fmoc-val-cit-pab-pnp

C₄₀H₄₂N₆O₁₀CAS 863971-53-3766.81 g/mol

Open in Covalent MOL file

Amide Carbamate Carbonate Nitro Urea

Properties

Molecular formula: C₄₀H₄₂N₆O₁₀
Molar mass: 766.81 g/mol
Exact mass: 766.2962 Da
logP: 5.75Crippen estimate
Polar surface area: 230.3 Å²
H-bond donors / acceptors: 5 / 10
Rotatable bonds: 16
Stereocentres: S, Sin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P337+P317, P362+P364, P501

Identifiers

CAS number

863971-53-3

SMILES

CC(C)[C@@H](C(=O)N[C@@H](CCCNC(=O)N)C(=O)NC1=CC=C(C=C1)COC(=O)OC2=CC=C(C=C2)[N+](=O)[O-])NC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35

InChIKey

USMYACISHVPTHK-PXLJZGITSA-N

InChI

InChI=1S/C40H42N6O10/c1-24(2)35(45-39(50)54-23-33-31-10-5-3-8-29(31)30-9-4-6-11-32(30)33)37(48)44-34(12-7-21-42-38(41)49)36(47)43-26-15-13-25(14-16-26)22-55-40(51)56-28-19-17-27(18-20-28)46(52)53/h3-6,8-11,13-20,24,33-35H,7,12,21-23H2,1-2H3,(H,43,47)(H,44,48)(H,45,50)(H3,41,42,49)/t34-,35-/m0/s1

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 8.34 (d, J = 7.7 Hz, 2H), 7.65 (dd, J = 7.7, 1.6 Hz, 2H), 7.43 (m, J = 7.7, 1.6 Hz, 2H), 7.41 (d, J = 7.7 Hz, 2H), 7.40 (br s, 1H), 7.38 (m, J = 7.7, 1.6 Hz, 2H), 7.38 (m, J = 7.7, 1.6 Hz, 2H), 7.37 (d, J = 7.7 Hz, 2H), 7.22 (d, J = 7.7 Hz, 2H), 5.90 (br d, J = 5.0 Hz, 1H), 5.17 (s, 2H), 5.00 (br t, J = 5.0 Hz, 1H), 5.00 (br s, 2H), 4.80 (br m, J = 5.0 Hz, 1H), 4.78 (d, J = 7.0 Hz, 2H), 4.73 (dd, J = 7.0, 5.0 Hz, 1H), 4.73 (td, J = 7.0, 5.0 Hz, 1H), 3.31 (t, J = 7.0 Hz, 1H), 3.28 (td, J = 7.0, 5.0 Hz, 2H), 2.08 (m, J = 7.0 Hz, 1H), 1.80 (q, J = 7.0 Hz, 2H), 1.55 (quint, J = 7.0 Hz, 2H), 0.86 (d, J = 7.0 Hz, 6H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 172.1, 172.1, 158.6, 156.6, 156.3, 155.6, 147.4, 145.3, 139.4, 137.2, 136.4, 127.4, 127.3, 127.1, 126.9, 126.4, 124.0, 122.4, 120.4, 79.4, 73.0, 63.1, 57.0, 43.9, 41.6, 31.6, 29.4, 28.3, 16.2.

[M + H]+

[M + H]+ Calcd for C40H43N6O10 767.3035

[M + Na]+

[M + Na]+ Calcd for C40H42N6NaO10 789.2855

[M − H]−

[M − H]− Calcd for C40H41N6O10 765.2890

Elemental analysis

Anal. Calcd for C40H42N6O10: C, 62.65; H, 5.52; N, 10.96.