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

CovInDB Inhibitor

CI003832

Name

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

Molecular Formula

C₂₈H₃₆N₄O₆S

Molecular Weight

556.24 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C28H36N4O6S/c1-2-26(33)29-16-10-9-15-25(30-28(35)38-21-23-11-5-3-6-12-23)27(34)31-17-19-32(20-18-31)39(36,37)22-24-13-7-4-8-14-24/h2-8,11-14,25H,1,9-10,15-22H2,(H,29,33)(H,30,35)/t25-/m0/s1

InChI Key

OCAKOYIKQGMUQA-VWLOTQADSA-N

Canonical SMILES

C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

556.24 g/mol

Computed by RDKit

logP

2.24

Computed by ALOGPS

logS

-4.53

Computed by ALOGPS

Heavy Atom Count

39

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

13

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.