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

CovInDB Inhibitor

CI001674

Name

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

Molecular Formula

C₁₉H₂₀BrN₃O₄

Molecular Weight

434.3 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C19H20BrN3O4/c1-2-13-5-7-14(8-6-13)12-26-19(25)23-9-3-4-16(23)18(24)21-11-15-10-17(20)22-27-15/h1,5-8,15-16H,3-4,9-12H2,(H,21,24)/t15-,16-/m0/s1

InChI Key

KQYFBQDOGGZWJD-HOTGVXAUSA-N

Canonical SMILES

C#Cc1ccc(COC(=O)N2CCC[C@H]2C(=O)NC[C@@H]2CC(Br)=NO2)cc1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

434.3 g/mol

Computed by RDKit

logP

1.9

Computed by ALOGPS

logS

-4.15

Computed by ALOGPS

Heavy Atom Count

27

Computed by RDKit

Ring Count

3

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.