(2R)-2-(benzylsulfonylamino)-N-[(1S)-2-[[1-diphenoxyphosphoryl-2-(4-guanidinophenyl)ethyl]amino]-1-methyl-2-oxo-ethyl]-3-hydroxy-propanamide

Inhibitor information

CovInDB Inhibitor
CI002556
Name
(2R)-2-(benzylsulfonylamino)-N-[(1S)-2-[[1-diphenoxyphosphoryl-2-(4-guanidinophenyl)ethyl]amino]-1-methyl-2-oxo-ethyl]-3-hydroxy-propanamide
Molecular Formula
C34H39N6O8PS
Molecular Weight
722.23 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
(2R)-2-(benzylsulfonylamino)-N-[(1S)-2-[[1-diphenoxyphosphoryl-2-(4-guanidinophenyl)ethyl]amino]-1-methyl-2-oxo-ethyl]-3-hydroxy-propanamide
InChI
InChI=1S/C34H39N6O8PS/c1-24(37-33(43)30(22-41)40-50(45,46)23-26-11-5-2-6-12-26)32(42)39-31(21-25-17-19-27(20-18-25)38-34(35)36)49(44,47-28-13-7-3-8-14-28)48-29-15-9-4-10-16-29/h2-20,24,30-31,40-41H,21-23H2,1H3,(H,37,43)(H,39,42)(H4,35,36,38)/t24-,30+,31?/m0/s1
InChI Key
BXSDRFZOPSIGSI-XPKRSZDKSA-N
Canonical SMILES
C[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)Cc1ccccc1)C(=O)NC(Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

722.23 g/mol

Computed by RDKit

logP

2.17

Computed by ALOGPS

logS

-4.67

Computed by ALOGPS

Heavy Atom Count

50

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

9

Computed by RDKit

Hydrogen Bond Donor Count

7

Computed by RDKit

Rotatable Bond Count

17

Computed by RDKit

Topological Polar Surface Area

222.03 Å2

Computed by RDKit



3D Structure

  Show Warhead


targets

Name ID Warhead Reaction Mechanism Target Site Activity Type Relation Value Unit Experiment Method Assay Reference

selectivity

Target Activity Type Relation Value Unit Assay Reference


Similar compounds in Virtual Screening library

No similar compounds in the virtual screening library found for this inhibitor.



Similar Natural compounds

No similar natural compounds found for this inhibitor.