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

CovInDB Inhibitor

CI006941

Name

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

Molecular Formula

C26H33N5O6

Molecular Weight

511.2430838 g/mol

Structure

  Warhead   Similar Compounds

  Download

SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C26H33N5O6/c1-15(2)22(30-25(35)21-11-16(3)37-31-21)26(36)29-20(12-17-7-5-4-6-8-17)24(34)28-19(14-32)13-18-9-10-27-23(18)33/h4-8,11,14-15,18-20,22H,9-10,12-13H2,1-3H3,(H,27,33)(H,28,34)(H,29,36)(H,30,35)/t18-,19-,20-,22-/m0/s1

InChI Key

GXGOVLGROSYUMC-XWUOBKMESA-N

Canonical SMILES

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

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

511.2430838 g/mol

Computed by RDKit

logP

0.95

Computed by ALOGPS

logS

-3.76

Computed by ALOGPS

Heavy Atom Count

37

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

12

Computed by RDKit

Topological Polar Surface Area

159.5 Ų

Computed by RDKit

  Download

No similar natural compounds found for this inhibitor.