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

CovInDB Inhibitor

CI003924

Name

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

Molecular Formula

C₂₂H₃₂N₄O₆S

Molecular Weight

480.2 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C22H32N4O6S/c1-3-20(27)23-12-8-7-11-19(24-22(29)32-17-18-9-5-4-6-10-18)21(28)25-13-15-26(16-14-25)33(2,30)31/h3-6,9-10,19H,1,7-8,11-17H2,2H3,(H,23,27)(H,24,29)/t19-/m0/s1

InChI Key

XWBPDTJLWCSINZ-IBGZPJMESA-N

Canonical SMILES

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

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

480.2 g/mol

Computed by RDKit

logP

0.86

Computed by ALOGPS

logS

-3.21

Computed by ALOGPS

Heavy Atom Count

33

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

11

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.