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

CovInDB Inhibitor

CI006103

Name

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

Molecular Formula

C₃₄H₃₇N₅O₇

Molecular Weight

627.2692985 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C34H37N5O7/c1-21(2)17-26(31(41)30-5-4-16-46-30)37-32(42)27(18-22-6-10-24(40)11-7-22)38-33(43)28(19-23-8-12-25(45-3)13-9-23)39-34(44)29-20-35-14-15-36-29/h4-16,20-21,26-28,40H,17-19H2,1-3H3,(H,37,42)(H,38,43)(H,39,44)/t26-,27-,28-/m0/s1

InChI Key

CQRCLEJSVKSIGI-KCHLEUMXSA-N

Canonical SMILES

COc1ccc(C[C@H](NC(=O)c2cnccn2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)c2ccco2)cc1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

627.2692985 g/mol

Computed by RDKit

logP

3.986

Computed by ALOGPS

logS

-4.002

Computed by ALOGPS

Heavy Atom Count

46

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

9

Computed by RDKit

Hydrogen Bond Donor Count

4

Computed by RDKit

Rotatable Bond Count

15

Computed by RDKit

Topological Polar Surface Area

172.75 Ų

Computed by RDKit

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