Benzyl N-[(3S)-1-[4-(prop-2-enoylamino)phenyl]sulfonylpyrrolidin-3-yl]carbamate

CovInDB Inhibitor

CI001164

Name

Benzyl N-[(3S)-1-[4-(prop-2-enoylamino)phenyl]sulfonylpyrrolidin-3-yl]carbamate

Molecular Formula

C₂₁H₂₃N₃O₅S

Molecular Weight

429.5 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

benzylN-[(3S)-1-[4-(prop-2-enoylamino)phenyl]sulfonylpyrrolidin-3-yl]carbamate

InChI

InChI=1S/C21H23N3O5S/c1-2-20(25)22-17-8-10-19(11-9-17)30(27,28)24-13-12-18(14-24)23-21(26)29-15-16-6-4-3-5-7-16/h2-11,18H,1,12-15H2,(H,22,25)(H,23,26)/t18-/m0/s1

InChI Key

DJMTYLNAGSTKIS-SFHVURJKSA-N

Canonical SMILES

C=CC(=O)Nc1ccc(S(=O)(=O)N2CC[C@H](NC(=O)OCc3ccccc3)C2)cc1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

429.5 g/mol

Computed by RDKit

logP

1.63

Computed by ALOGPS

logS

-4.27

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.