N-[(1S)-1-benzyl-2-[[(1S)-3-methyl-1-[[(1S)-3-methyl-1-[(2R)-2-methyloxirane-2-carbonyl]butyl]carbamoyl]butyl]amino]-2-oxo-ethyl]-4-(pyrazine-2-carbonyl)piperazine-1-carboxamide

CovInDB Inhibitor

CI005175

Name

N-[(1S)-1-benzyl-2-[[(1S)-3-methyl-1-[[(1S)-3-methyl-1-[(2R)-2-methyloxirane-2-carbonyl]butyl]carbamoyl]butyl]amino]-2-oxo-ethyl]-4-(pyrazine-2-carbonyl)piperazine-1-carboxamide

Molecular Formula

C₃₄H₄₇N₇O₆

Molecular Weight

649.3587822 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

N-[(1S)-1-benzyl-2-[[(1S)-3-methyl-1-[[(1S)-3-methyl-1-[(2R)-2-methyloxirane-2-carbonyl]butyl]carbamoyl]butyl]amino]-2-oxo-ethyl]-4-(pyrazine-2-carbonyl)piperazine-1-carboxamide

InChI

InChI=1S/C34H47N7O6/c1-22(2)17-25(29(42)34(5)21-47-34)37-30(43)26(18-23(3)4)38-31(44)27(19-24-9-7-6-8-10-24)39-33(46)41-15-13-40(14-16-41)32(45)28-20-35-11-12-36-28/h6-12,20,22-23,25-27H,13-19,21H2,1-5H3,(H,37,43)(H,38,44)(H,39,46)/t25-,26-,27-,34+/m0/s1

InChI Key

KUZYAHHJTNWWOK-CBUCOWSNSA-N

Canonical SMILES

CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCN(C(=O)c2cnccn2)CC1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

649.3587822 g/mol

Computed by RDKit

logP

2.779

Computed by ALOGPS

logS

-3.583

Computed by ALOGPS

Heavy Atom Count

47

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

8

Computed by RDKit

Hydrogen Bond Donor Count

3

Computed by RDKit

Rotatable Bond Count

14

Computed by RDKit

Topological Polar Surface Area

166.23 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.