benzylN-[(1S)-5-(prop-2-enoylamino)-1-[4-(pyridine-3-carbonyl)piperazine-1-carbonyl]pentyl]carbamate

CovInDB Inhibitor

CI004086

Name

benzylN-[(1S)-5-(prop-2-enoylamino)-1-[4-(pyridine-3-carbonyl)piperazine-1-carbonyl]pentyl]carbamate

Molecular Formula

C₂₇H₃₃N₅O₅

Molecular Weight

507.25 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

benzylN-[(1S)-5-(prop-2-enoylamino)-1-[4-(pyridine-3-carbonyl)piperazine-1-carbonyl]pentyl]carbamate

InChI

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

InChI Key

QLNGWBRTDBNWBV-QHCPKHFHSA-N

Canonical SMILES

C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(C(=O)c2cccnc2)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

-4.13

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

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No similar natural compounds found for this inhibitor.