benzyl (E,4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-[[(2S)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]pent-2-enoate

Inhibitor information

CovInDB Inhibitor
CI006926
Name
benzyl (E,4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-[[(2S)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]pent-2-enoate
Molecular Formula
C34H35N3O5
Molecular Weight
565.2576712 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
benzyl (E,4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-[[(2S)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]pent-2-enoate
InChI
InChI=1S/C34H35N3O5/c38-31(18-16-25-10-4-1-5-11-25)37-30(22-26-12-6-2-7-13-26)34(41)36-29(23-28-20-21-35-33(28)40)17-19-32(39)42-24-27-14-8-3-9-15-27/h1-19,28-30H,20-24H2,(H,35,40)(H,36,41)(H,37,38)/b18-16+,19-17+/t28-,29+,30-/m0/s1
InChI Key
FRZUDKUPGHPTQA-XWKMXUBUSA-N
Canonical SMILES
O=C(/C=C/c1ccccc1)N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/C(=O)OCc1ccccc1)C[C@@H]1CCNC1=O
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

565.2576712 g/mol

Computed by RDKit

logP

3.62

Computed by ALOGPS

logS

-6.44

Computed by ALOGPS

Heavy Atom Count

42

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

5

Computed by RDKit

Hydrogen Bond Donor Count

3

Computed by RDKit

Rotatable Bond Count

13

Computed by RDKit

Topological Polar Surface Area

113.6 Å2

Computed by RDKit



3D Structure



targets

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

bioactivity

Object Object Type Activity Type Relation Value Unit Assay Reference

ADMET

Activity Type Relation Value Unit Assay Reference


Similar compounds in Virtual Screening library

  Download

ZC1312107

Similarity Score: 0.53



Similar Natural compounds

No similar natural compounds found for this inhibitor.