chempirical

Fmoc-val-cit-pab-pnp

C40H42N6O10CAS 863971-53-3766.81 g/mol

Open in Covalent MOL file
ONHNHOH2NOHNOOON+OO−NHOO
AmideCarbamateCarbonateNitroUrea

Properties

Molecular formula
C40H42N6O10
Molar mass
766.81 g/mol
Exact mass
766.2962 Da
logP
5.75Crippen estimate
Polar surface area
230.3 Ų
H-bond donors / acceptors
5 / 10
Rotatable bonds
16
Stereocentres
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
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

Weigh it out

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Work with Fmoc-val-cit-pab-pnp

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

Similar compounds

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Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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