benzylN-[(1S)-1-bis(4-chlorophenoxy)phosphorylpentyl]carbamate

CovInDB Inhibitor

CI003046

Name

benzylN-[(1S)-1-bis(4-chlorophenoxy)phosphorylpentyl]carbamate

Molecular Formula

C₂₅H₂₆Cl₂NO₅P

Molecular Weight

521.09 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

benzylN-[(1S)-1-bis(4-chlorophenoxy)phosphorylpentyl]carbamate

InChI

InChI=1S/C25H26Cl2NO5P/c1-2-3-9-24(28-25(29)31-18-19-7-5-4-6-8-19)34(30,32-22-14-10-20(26)11-15-22)33-23-16-12-21(27)13-17-23/h4-8,10-17,24H,2-3,9,18H2,1H3,(H,28,29)/t24-/m0/s1

InChI Key

WQSSQOYYWNPINS-DEOSSOPVSA-N

Canonical SMILES

CCCC[C@@H](NC(=O)OCc1ccccc1)P(=O)(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

521.09 g/mol

Computed by RDKit

logP

5.48

Computed by ALOGPS

logS

-6.44

Computed by ALOGPS

Heavy Atom Count

34

Computed by RDKit

Ring Count

3

Computed by RDKit

Hydrogen Bond Acceptor Count

5

Computed by RDKit

Hydrogen Bond Donor Count

1

Computed by RDKit

Rotatable Bond Count

11

Computed by RDKit

Topological Polar Surface Area

73.86 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.