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

CovInDB Inhibitor

CI003982

Name

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

Molecular Formula

C₂₈H₃₄N₄O₅

Molecular Weight

506.25 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C28H34N4O5/c1-2-25(33)29-16-10-9-15-24(30-28(36)37-21-22-11-5-3-6-12-22)27(35)32-19-17-31(18-20-32)26(34)23-13-7-4-8-14-23/h2-8,11-14,24H,1,9-10,15-21H2,(H,29,33)(H,30,36)/t24-/m0/s1

InChI Key

XMDZEBWEXBQMRT-DEOSSOPVSA-N

Canonical SMILES

C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(C(=O)c2ccccc2)CC1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

506.25 g/mol

Computed by RDKit

logP

2.31

Computed by ALOGPS

logS

-4.44

Computed by ALOGPS

Heavy Atom Count

37

Computed by RDKit

Ring Count

3

Computed by RDKit

Hydrogen Bond Acceptor Count

5

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

11

Computed by RDKit

Topological Polar Surface Area

108.05 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.