Benzyl (3R)-3-[[4-(prop-2-enoylamino)phenyl]sulfonylamino]pyrrolidine-1-carboxylate

CovInDB Inhibitor

CI001115

Name

Benzyl (3R)-3-[[4-(prop-2-enoylamino)phenyl]sulfonylamino]pyrrolidine-1-carboxylate

Molecular Formula

C₂₁H₂₃N₃O₅S

Molecular Weight

429.5 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

benzyl(3R)-3-[[4-(prop-2-enoylamino)phenyl]sulfonylamino]pyrrolidine-1-carboxylate

InChI

InChI=1S/C21H23N3O5S/c1-2-20(25)22-17-8-10-19(11-9-17)30(27,28)23-18-12-13-24(14-18)21(26)29-15-16-6-4-3-5-7-16/h2-11,18,23H,1,12-15H2,(H,22,25)/t18-/m1/s1

InChI Key

PAVNCPWGPWLGKA-GOSISDBHSA-N

Canonical SMILES

C=CC(=O)Nc1ccc(S(=O)(=O)N[C@@H]2CCN(C(=O)OCc3ccccc3)C2)cc1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

429.5 g/mol

Computed by RDKit

logP

1.39

Computed by ALOGPS

logS

-4.22

Computed by ALOGPS

Heavy Atom Count

30

Computed by RDKit

Ring Count

3

Computed by RDKit

Hydrogen Bond Acceptor Count

5

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

7

Computed by RDKit

Topological Polar Surface Area

104.81 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.