benzylN-[(1S)-5-(prop-2-enoylamino)-1-[4-(pyridine-4-carbonyl)piperazine-1-carbonyl]pentyl]carbamate

CovInDB Inhibitor

CI003818

Name

benzylN-[(1S)-5-(prop-2-enoylamino)-1-[4-(pyridine-4-carbonyl)piperazine-1-carbonyl]pentyl]carbamate

Molecular Formula

C₂₇H₃₃N₅O₅

Molecular Weight

507.25 g/mol

Structure

  Warhead   Similar Compounds

  Download

SDF 2D SDF 3D

IUPAC Name

benzylN-[(1S)-5-(prop-2-enoylamino)-1-[4-(pyridine-4-carbonyl)piperazine-1-carbonyl]pentyl]carbamate

InChI

InChI=1S/C27H33N5O5/c1-2-24(33)29-13-7-6-10-23(30-27(36)37-20-21-8-4-3-5-9-21)26(35)32-18-16-31(17-19-32)25(34)22-11-14-28-15-12-22/h2-5,8-9,11-12,14-15,23H,1,6-7,10,13,16-20H2,(H,29,33)(H,30,36)/t23-/m0/s1

InChI Key

VYWKCEASGDXGCL-QHCPKHFHSA-N

Canonical SMILES

C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(C(=O)c2ccncc2)CC1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

507.25 g/mol

Computed by RDKit

logP

1.46

Computed by ALOGPS

logS

-4.12

Computed by ALOGPS

Heavy Atom Count

37

Computed by RDKit

Ring Count

3

Computed by RDKit

Hydrogen Bond Acceptor Count

6

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

11

Computed by RDKit

Topological Polar Surface Area

120.94 Ų

Computed by RDKit

  Download

No similar natural compounds found for this inhibitor.