Benzyl N-[(2S)-3-methyl-1-[(2S)-2-[[(2S)-3-methyl-1-oxo-1-(1,3-thiazol-2-yl)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

CovInDB Inhibitor

CI000336

Name

Benzyl N-[(2S)-3-methyl-1-[(2S)-2-[[(2S)-3-methyl-1-oxo-1-(1,3-thiazol-2-yl)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

Molecular Formula

C₂₆H₃₄N₄O₅S

Molecular Weight

514.6 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

benzylN-[(1S)-2-methyl-1-[(2S)-2-[[(1S)-2-methyl-1-(thiazole-2-carbonyl)propyl]carbamoyl]pyrrolidine-1-carbonyl]propyl]carbamate

InChI

InChI=1S/C26H34N4O5S/c1-16(2)20(22(31)24-27-12-14-36-24)28-23(32)19-11-8-13-30(19)25(33)21(17(3)4)29-26(34)35-15-18-9-6-5-7-10-18/h5-7,9-10,12,14,16-17,19-21H,8,11,13,15H2,1-4H3,(H,28,32)(H,29,34)/t19-,20-,21-/m0/s1

InChI Key

XTHFEVLNTGTBKU-ACRUOGEOSA-N

Canonical SMILES

CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)c1nccs1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

514.6 g/mol

Computed by RDKit

logP

2.72

Computed by ALOGPS

logS

-4.98

Computed by ALOGPS

Heavy Atom Count

36

Computed by RDKit

Ring Count

3

Computed by RDKit

Hydrogen Bond Acceptor Count

7

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

10

Computed by RDKit

Topological Polar Surface Area

117.7 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.