[(1R)-1-[[(2S)-2-[(2,5-dichlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methyl-butyl]boronic acid

CovInDB Inhibitor

CI006013

Name

[(1R)-1-[[(2S)-2-[(2,5-dichlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methyl-butyl]boronic acid

Molecular Formula

C₂₃H₂₆BCl₂N₃O₄

Molecular Weight

489.1393421 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

[(1R)-1-[[(2S)-2-[(2,5-dichlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methyl-butyl]boronic acid

InChI

InChI=1S/C23H26BCl2N3O4/c1-13(2)9-21(24(32)33)29-23(31)20(10-14-12-27-19-6-4-3-5-16(14)19)28-22(30)17-11-15(25)7-8-18(17)26/h3-8,11-13,20-21,27,32-33H,9-10H2,1-2H3,(H,28,30)(H,29,31)/t20-,21-/m0/s1

InChI Key

OIYFPOOZLADOLC-SFTDATJTSA-N

Canonical SMILES

CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cc(Cl)ccc1Cl)B(O)O

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

489.1393421 g/mol

Computed by RDKit

logP

4.128

Computed by ALOGPS

logS

-4.587

Computed by ALOGPS

Heavy Atom Count

33

Computed by RDKit

Ring Count

3

Computed by RDKit

Hydrogen Bond Acceptor Count

4

Computed by RDKit

Hydrogen Bond Donor Count

5

Computed by RDKit

Rotatable Bond Count

9

Computed by RDKit

Topological Polar Surface Area

114.45 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.