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

CovInDB Inhibitor

CI007868

Name

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

Molecular Formula

C27H34N4O7

Molecular Weight

526.2427494 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C27H34N4O7/c1-17(2)23(31-27(36)38-16-18-7-4-3-5-8-18)26(35)30-22(14-21-9-6-12-37-21)25(34)29-20(15-32)13-19-10-11-28-24(19)33/h3-9,12,15,17,19-20,22-23H,10-11,13-14,16H2,1-2H3,(H,28,33)(H,29,34)(H,30,35)(H,31,36)/t19-,20-,22-,23-/m0/s1

InChI Key

WQSOJMQUQKMKRZ-SQOUVECCSA-N

Canonical SMILES

CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccco1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

526.2427494 g/mol

Computed by RDKit

logP

1.35

Computed by ALOGPS

logS

-3.95

Computed by ALOGPS

Heavy Atom Count

38

Computed by RDKit

Ring Count

3

Computed by RDKit

Hydrogen Bond Acceptor Count

7

Computed by RDKit

Hydrogen Bond Donor Count

4

Computed by RDKit

Rotatable Bond Count

13

Computed by RDKit

Topological Polar Surface Area

155.84 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.