Pyridin-3-ylmethyl (2S)-2-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]pyrrolidine-1-carboxylate

CovInDB Inhibitor

CI001678

Name

Pyridin-3-ylmethyl (2S)-2-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]pyrrolidine-1-carboxylate

Molecular Formula

C₁₆H₁₉BrN₄O₄

Molecular Weight

411.25 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

3-pyridylmethyl(2S)-2-[[(5S)-3-bromo-4,5-dihydroisoxazol-5-yl]methylcarbamoyl]pyrrolidine-1-carboxylate

InChI

InChI=1S/C16H19BrN4O4/c17-14-7-12(25-20-14)9-19-15(22)13-4-2-6-21(13)16(23)24-10-11-3-1-5-18-8-11/h1,3,5,8,12-13H,2,4,6-7,9-10H2,(H,19,22)/t12-,13-/m0/s1

InChI Key

USTKJFVGIZMEOD-STQMWFEESA-N

Canonical SMILES

O=C(NC[C@@H]1CC(Br)=NO1)[C@@H]1CCCN1C(=O)OCc1cccnc1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

411.25 g/mol

Computed by RDKit

logP

0.67

Computed by ALOGPS

logS

-3.39

Computed by ALOGPS

Heavy Atom Count

25

Computed by RDKit

Ring Count

3

Computed by RDKit

Hydrogen Bond Acceptor Count

6

Computed by RDKit

Hydrogen Bond Donor Count

1

Computed by RDKit

Rotatable Bond Count

5

Computed by RDKit

Topological Polar Surface Area

93.12 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.