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]-1-(pyrazine-2-carbonyl)piperidine-4-carboxamide

CovInDB Inhibitor

CI005176

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]-1-(pyrazine-2-carbonyl)piperidine-4-carboxamide

Molecular Formula

C₃₅H₄₈N₆O₆

Molecular Weight

648.3635333 g/mol

Structure

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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]-1-(pyrazine-2-carbonyl)piperidine-4-carboxamide

InChI

InChI=1S/C35H48N6O6/c1-22(2)17-26(30(42)35(5)21-47-35)38-32(44)27(18-23(3)4)40-33(45)28(19-24-9-7-6-8-10-24)39-31(43)25-11-15-41(16-12-25)34(46)29-20-36-13-14-37-29/h6-10,13-14,20,22-23,25-28H,11-12,15-19,21H2,1-5H3,(H,38,44)(H,39,43)(H,40,45)/t26-,27-,28-,35+/m0/s1

InChI Key

GVLSUXFMSSAIJY-UGDHZGHBSA-N

Canonical SMILES

CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCN(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

648.3635333 g/mol

Computed by RDKit

logP

3.271

Computed by ALOGPS

logS

-3.67

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

15

Computed by RDKit

Topological Polar Surface Area

162.99 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.