benzylN-[(1S)-1-bis(4-methylsulfanylphenoxy)phosphoryl-2-methyl-propyl]carbamate

CovInDB Inhibitor

CI003009

Name

benzylN-[(1S)-1-bis(4-methylsulfanylphenoxy)phosphoryl-2-methyl-propyl]carbamate

Molecular Formula

C₂₆H₃₀NO₅PS₂

Molecular Weight

531.13 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

benzylN-[(1S)-1-bis(4-methylsulfanylphenoxy)phosphoryl-2-methyl-propyl]carbamate

InChI

InChI=1S/C26H30NO5PS2/c1-19(2)25(27-26(28)30-18-20-8-6-5-7-9-20)33(29,31-21-10-14-23(34-3)15-11-21)32-22-12-16-24(35-4)17-13-22/h5-17,19,25H,18H2,1-4H3,(H,27,28)/t25-/m0/s1

InChI Key

INSHPFGAKWKAOG-VWLOTQADSA-N

Canonical SMILES

CSc1ccc(OP(=O)(Oc2ccc(SC)cc2)[C@H](NC(=O)OCc2ccccc2)C(C)C)cc1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

531.13 g/mol

Computed by RDKit

logP

5.27

Computed by ALOGPS

logS

-5.91

Computed by ALOGPS

Heavy Atom Count

35

Computed by RDKit

Ring Count

3

Computed by RDKit

Hydrogen Bond Acceptor Count

7

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.