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

CovInDB Inhibitor

CI004006

Name

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

Molecular Formula

C₂₃H₃₄N₄O₆S

Molecular Weight

494.22 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C23H34N4O6S/c1-3-21(28)24-13-9-8-12-20(25-23(30)33-18-19-10-6-5-7-11-19)22(29)26-14-16-27(17-15-26)34(31,32)4-2/h3,5-7,10-11,20H,1,4,8-9,12-18H2,2H3,(H,24,28)(H,25,30)/t20-/m0/s1

InChI Key

XHKOVCFXLUKWSJ-FQEVSTJZSA-N

Canonical SMILES

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

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

494.22 g/mol

Computed by RDKit

logP

1.33

Computed by ALOGPS

logS

-3.31

Computed by ALOGPS

Heavy Atom Count

34

Computed by RDKit

Ring Count

2

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.