N-[(1S)-1-benzyl-2-[[(1S)-2-[[(1S)-1-(furan-2-carbonyl)-3-methyl-butyl]amino]-1-[(4-methoxyphenyl)methyl]-2-oxo-ethyl]amino]-2-oxo-ethyl]pyrazine-2-carboxamide

CovInDB Inhibitor

CI006102

Name

N-[(1S)-1-benzyl-2-[[(1S)-2-[[(1S)-1-(furan-2-carbonyl)-3-methyl-butyl]amino]-1-[(4-methoxyphenyl)methyl]-2-oxo-ethyl]amino]-2-oxo-ethyl]pyrazine-2-carboxamide

Molecular Formula

C₃₄H₃₇N₅O₆

Molecular Weight

611.2743839 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

N-[(1S)-1-benzyl-2-[[(1S)-2-[[(1S)-1-(furan-2-carbonyl)-3-methyl-butyl]amino]-1-[(4-methoxyphenyl)methyl]-2-oxo-ethyl]amino]-2-oxo-ethyl]pyrazine-2-carboxamide

InChI

InChI=1S/C34H37N5O6/c1-22(2)18-26(31(40)30-10-7-17-45-30)37-32(41)28(20-24-11-13-25(44-3)14-12-24)38-33(42)27(19-23-8-5-4-6-9-23)39-34(43)29-21-35-15-16-36-29/h4-17,21-22,26-28H,18-20H2,1-3H3,(H,37,41)(H,38,42)(H,39,43)/t26-,27-,28-/m0/s1

InChI Key

LDPQIPRGIMBNLE-KCHLEUMXSA-N

Canonical SMILES

COc1ccc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cnccn2)C(=O)N[C@@H](CC(C)C)C(=O)c2ccco2)cc1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

611.2743839 g/mol

Computed by RDKit

logP

4.447

Computed by ALOGPS

logS

-4.697

Computed by ALOGPS

Heavy Atom Count

45

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

152.52 Ų

Computed by RDKit

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