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

CovInDB Inhibitor

CI004035

Name

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

Molecular Formula

C₂₇H₄₀N₄O₆S

Molecular Weight

548.27 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C27H40N4O6S/c1-2-25(32)28-16-10-9-15-24(29-27(34)37-21-22-11-5-3-6-12-22)26(33)30-17-19-31(20-18-30)38(35,36)23-13-7-4-8-14-23/h2-3,5-6,11-12,23-24H,1,4,7-10,13-21H2,(H,28,32)(H,29,34)/t24-/m0/s1

InChI Key

IEHKFZCVDKDGPS-DEOSSOPVSA-N

Canonical SMILES

C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(S(=O)(=O)C2CCCCC2)CC1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

548.27 g/mol

Computed by RDKit

logP

2.41

Computed by ALOGPS

logS

-4.28

Computed by ALOGPS

Heavy Atom Count

38

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

12

Computed by RDKit

Topological Polar Surface Area

125.12 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.