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

CovInDB Inhibitor

CI003306

Name

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

Molecular Formula

C₂₇H₃₃ClN₄O₄

Molecular Weight

512.22 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C27H33ClN4O4/c1-2-25(33)29-15-9-8-13-23(30-27(35)36-20-21-10-4-3-5-11-21)26(34)32-18-16-31(17-19-32)24-14-7-6-12-22(24)28/h2-7,10-12,14,23H,1,8-9,13,15-20H2,(H,29,33)(H,30,35)/t23-/m0/s1

InChI Key

KYVYJVRZPFRADU-QHCPKHFHSA-N

Canonical SMILES

C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(c2ccccc2Cl)CC1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

512.22 g/mol

Computed by RDKit

logP

3.33

Computed by ALOGPS

logS

-4.69

Computed by ALOGPS

Heavy Atom Count

36

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

90.98 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.