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

CovInDB Inhibitor

CI003797

Name

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

Molecular Formula

C₂₄H₃₆N₄O₆S

Molecular Weight

508.24 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C24H36N4O6S/c1-4-22(29)25-13-9-8-12-21(26-24(31)34-18-20-10-6-5-7-11-20)23(30)27-14-16-28(17-15-27)35(32,33)19(2)3/h4-7,10-11,19,21H,1,8-9,12-18H2,2-3H3,(H,25,29)(H,26,31)/t21-/m0/s1

InChI Key

FSMNBDKNVOOGTF-NRFANRHFSA-N

Canonical SMILES

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

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

508.24 g/mol

Computed by RDKit

logP

1.5

Computed by ALOGPS

logS

-3.65

Computed by ALOGPS

Heavy Atom Count

35

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.