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

CovInDB Inhibitor

CI001682

Name

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

Molecular Formula

C₂₂H₂₄BrN₃O₄

Molecular Weight

474.3 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C22H24BrN3O4/c1-14(16-9-8-15-5-2-3-6-17(15)11-16)29-22(28)26-10-4-7-19(26)21(27)24-13-18-12-20(23)25-30-18/h2-3,5-6,8-9,11,14,18-19H,4,7,10,12-13H2,1H3,(H,24,27)/t14-,18-,19-/m0/s1

InChI Key

MZTUFMTZBFIKDQ-JVPBZIDWSA-N

Canonical SMILES

C[C@H](OC(=O)N1CCC[C@H]1C(=O)NC[C@@H]1CC(Br)=NO1)c1ccc2ccccc2c1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

474.3 g/mol

Computed by RDKit

logP

3.08

Computed by ALOGPS

logS

-4.52

Computed by ALOGPS

Heavy Atom Count

30

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

5

Computed by RDKit

Hydrogen Bond Donor Count

1

Computed by RDKit

Rotatable Bond Count

5

Computed by RDKit

Topological Polar Surface Area

80.23 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.