benzyl N-[(1S,2R)-1-[[(1S)-1-benzyl-2-[[(1S)-1-formyl-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-2-oxo-ethyl]carbamoyl]-2-tert-butoxy-propyl]carbamate

CovInDB Inhibitor

CI007863

Name

benzyl N-[(1S,2R)-1-[[(1S)-1-benzyl-2-[[(1S)-1-formyl-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-2-oxo-ethyl]carbamoyl]-2-tert-butoxy-propyl]carbamate

Molecular Formula

C32H42N4O7

Molecular Weight

594.3053497 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

benzyl N-[(1S,2R)-1-[[(1S)-1-benzyl-2-[[(1S)-1-formyl-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-2-oxo-ethyl]carbamoyl]-2-tert-butoxy-propyl]carbamate

InChI

InChI=1S/C32H42N4O7/c1-21(43-32(2,3)4)27(36-31(41)42-20-23-13-9-6-10-14-23)30(40)35-26(17-22-11-7-5-8-12-22)29(39)34-25(19-37)18-24-15-16-33-28(24)38/h5-14,19,21,24-27H,15-18,20H2,1-4H3,(H,33,38)(H,34,39)(H,35,40)(H,36,41)/t21-,24+,25+,26+,27+/m1/s1

InChI Key

DFRWJNPTXOHWGQ-FFXRMZKPSA-N

Canonical SMILES

C[C@@H](OC(C)(C)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

594.3053497 g/mol

Computed by RDKit

logP

2.64

Computed by ALOGPS

logS

-5.01

Computed by ALOGPS

Heavy Atom Count

43

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

14

Computed by RDKit

Topological Polar Surface Area

151.93 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.