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

CovInDB Inhibitor

CI001684

Name

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

Molecular Formula

C₂₁H₂₃BrN₄O₄

Molecular Weight

475.3 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C21H23BrN4O4/c1-13(15-9-14-5-2-3-6-17(14)23-11-15)29-21(28)26-8-4-7-18(26)20(27)24-12-16-10-19(22)25-30-16/h2-3,5-6,9,11,13,16,18H,4,7-8,10,12H2,1H3,(H,24,27)/t13-,16-,18+/m0/s1

InChI Key

DTOOTFJFKUTADX-QANKJYHBSA-N

Canonical SMILES

C[C@H](OC(=O)N1CCC[C@@H]1C(=O)NC[C@@H]1CC(Br)=NO1)c1cnc2ccccc2c1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

475.3 g/mol

Computed by RDKit

logP

2.35

Computed by ALOGPS

logS

-3.86

Computed by ALOGPS

Heavy Atom Count

30

Computed by RDKit

Ring Count

4

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

No similar compounds in the virtual screening library found for this inhibitor.

No similar natural compounds found for this inhibitor.