N-[(1S)-1-benzyl-2-[[(1S)-1-formyl-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-2-oxo-ethyl]-5-methyl-isoxazole-3-carboxamide

CovInDB Inhibitor

CI006927

Name

N-[(1S)-1-benzyl-2-[[(1S)-1-formyl-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-2-oxo-ethyl]-5-methyl-isoxazole-3-carboxamide

Molecular Formula

C21H24N4O5

Molecular Weight

412.1746699 g/mol

Structure

  Warhead   Similar Compounds

  Download

SDF 2D SDF 3D

IUPAC Name

N-[(1S)-1-benzyl-2-[[(1S)-1-formyl-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-2-oxo-ethyl]-5-methyl-isoxazole-3-carboxamide

InChI

InChI=1S/C21H24N4O5/c1-13-9-18(25-30-13)21(29)24-17(10-14-5-3-2-4-6-14)20(28)23-16(12-26)11-15-7-8-22-19(15)27/h2-6,9,12,15-17H,7-8,10-11H2,1H3,(H,22,27)(H,23,28)(H,24,29)/t15-,16-,17-/m0/s1

InChI Key

FPCYJFFJGUIKJT-ULQDDVLXSA-N

Canonical SMILES

Cc1cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C=O)C[C@@H]2CCNC2=O)no1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

412.1746699 g/mol

Computed by RDKit

logP

0.72

Computed by ALOGPS

logS

-3.49

Computed by ALOGPS

Heavy Atom Count

30

Computed by RDKit

Ring Count

3

Computed by RDKit

Hydrogen Bond Acceptor Count

6

Computed by RDKit

Hydrogen Bond Donor Count

3

Computed by RDKit

Rotatable Bond Count

9

Computed by RDKit

Topological Polar Surface Area

130.4 Ų

Computed by RDKit

  Download

No similar natural compounds found for this inhibitor.