3-{3-[(Benzyl-ethoxycarbonylmethyl-amino)-methyl]-5-carbamoyl-phenyl}-acrylic acid ethyl ester

CovInDB Inhibitor

CI000318

Name

3-{3-[(Benzyl-ethoxycarbonylmethyl-amino)-methyl]-5-carbamoyl-phenyl}-acrylic acid ethyl ester

Molecular Formula

C₂₄H₂₈N₂O₅

Molecular Weight

424.5 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

ethyl(E)-3-[3-[[benzyl-(2-ethoxy-2-oxo-ethyl)amino]methyl]-5-carbamoyl-phenyl]prop-2-enoate

InChI

InChI=1S/C24H28N2O5/c1-3-30-22(27)11-10-19-12-20(14-21(13-19)24(25)29)16-26(17-23(28)31-4-2)15-18-8-6-5-7-9-18/h5-14H,3-4,15-17H2,1-2H3,(H2,25,29)/b11-10+

InChI Key

BWJUYOKJHKEVGO-ZHACJKMWSA-N

Canonical SMILES

CCOC(=O)/C=C/c1cc(CN(CC(=O)OCC)Cc2ccccc2)cc(C(N)=O)c1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

424.5 g/mol

Computed by RDKit

logP

3.25

Computed by ALOGPS

logS

-5.13

Computed by ALOGPS

Heavy Atom Count

31

Computed by RDKit

Ring Count

2

Computed by RDKit

Hydrogen Bond Acceptor Count

6

Computed by RDKit

Hydrogen Bond Donor Count

1

Computed by RDKit

Rotatable Bond Count

11

Computed by RDKit

Topological Polar Surface Area

98.93 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.