benzyl N-[(1S)-1-[[(1S)-1-(cyclohexylmethyl)-2-[[(1S)-1-formyl-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]carbamate

CovInDB Inhibitor

CI007861

Name

benzyl N-[(1S)-1-[[(1S)-1-(cyclohexylmethyl)-2-[[(1S)-1-formyl-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]carbamate

Molecular Formula

C29H42N4O6

Molecular Weight

542.3104351 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

benzyl N-[(1S)-1-[[(1S)-1-(cyclohexylmethyl)-2-[[(1S)-1-formyl-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]carbamate

InChI

InChI=1S/C29H42N4O6/c1-19(2)25(33-29(38)39-18-21-11-7-4-8-12-21)28(37)32-24(15-20-9-5-3-6-10-20)27(36)31-23(17-34)16-22-13-14-30-26(22)35/h4,7-8,11-12,17,19-20,22-25H,3,5-6,9-10,13-16,18H2,1-2H3,(H,30,35)(H,31,36)(H,32,37)(H,33,38)/t22-,23-,24-,25-/m0/s1

InChI Key

HWYRKZDETMXFKE-QORCZRPOSA-N

Canonical SMILES

CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

542.3104351 g/mol

Computed by RDKit

logP

2.25

Computed by ALOGPS

logS

-4.5

Computed by ALOGPS

Heavy Atom Count

39

Computed by RDKit

Ring Count

3

Computed by RDKit

Hydrogen Bond Acceptor Count

6

Computed by RDKit

Hydrogen Bond Donor Count

4

Computed by RDKit

Rotatable Bond Count

13

Computed by RDKit

Topological Polar Surface Area

142.7 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.