[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid

CovInDB Inhibitor

CI006008

Name

[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid

Molecular Formula

C₁₉H₂₅BN₄O₄

Molecular Weight

384.1968857 g/mol

Structure

  Warhead   Similar Compounds

  Download

SDF 2D SDF 3D

IUPAC Name

[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid

InChI

InChI=1S/C19H25BN4O4/c1-13(2)10-17(20(27)28)24-18(25)15(11-14-6-4-3-5-7-14)23-19(26)16-12-21-8-9-22-16/h3-9,12-13,15,17,27-28H,10-11H2,1-2H3,(H,23,26)(H,24,25)/t15-,17-/m0/s1

InChI Key

GXJABQQUPOEUTA-RDJZCZTQSA-N

Canonical SMILES

CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O

Cocrystal structures

4FWD 4QVP 4YPM 5CZ7 5L5F 5LF3 4QVN 4QVW 4QVM 4QVV 4QVQ 4QVL 4QVY 7KRZ 5D0X 5L66 6TD5 6X27 4QW3 4QW1 4QW0 4QWU 6HWD 5L5Z 5BXN 2F16

Molecular Weight

384.1968857 g/mol

Computed by RDKit

logP

0.51

Computed by ALOGPS

logS

-1.421

Computed by ALOGPS

Heavy Atom Count

28

Computed by RDKit

Ring Count

2

Computed by RDKit

Hydrogen Bond Acceptor Count

6

Computed by RDKit

Hydrogen Bond Donor Count

4

Computed by RDKit

Rotatable Bond Count

9

Computed by RDKit

Topological Polar Surface Area

124.44 Ų

Computed by RDKit

  Download

  Download