[(1R)-1-[[(2S)-2-[(4-methoxy-2-methyl-benzoyl)amino]-3-phenyl-propanoyl]amino]-3-methyl-butyl]boronic acid

CovInDB Inhibitor

CI006011

Name

[(1R)-1-[[(2S)-2-[(4-methoxy-2-methyl-benzoyl)amino]-3-phenyl-propanoyl]amino]-3-methyl-butyl]boronic acid

Molecular Formula

C₂₃H₃₁BN₂O₅

Molecular Weight

426.2326025 g/mol

Structure

  Warhead   Similar Compounds

  Download

SDF 2D SDF 3D

IUPAC Name

[(1R)-1-[[(2S)-2-[(4-methoxy-2-methyl-benzoyl)amino]-3-phenyl-propanoyl]amino]-3-methyl-butyl]boronic acid

InChI

InChI=1S/C23H31BN2O5/c1-15(2)12-21(24(29)30)26-23(28)20(14-17-8-6-5-7-9-17)25-22(27)19-11-10-18(31-4)13-16(19)3/h5-11,13,15,20-21,29-30H,12,14H2,1-4H3,(H,25,27)(H,26,28)/t20-,21-/m0/s1

InChI Key

UEUBLENNVZVDBH-SFTDATJTSA-N

Canonical SMILES

COc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)B(O)O)c(C)c1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

426.2326025 g/mol

Computed by RDKit

logP

3.01

Computed by ALOGPS

logS

-4.136

Computed by ALOGPS

Heavy Atom Count

31

Computed by RDKit

Ring Count

2

Computed by RDKit

Hydrogen Bond Acceptor Count

5

Computed by RDKit

Hydrogen Bond Donor Count

4

Computed by RDKit

Rotatable Bond Count

10

Computed by RDKit

Topological Polar Surface Area

107.89 Ų

Computed by RDKit

  Download

  Download