(1S,2S)-2-[[(2S)-2-(benzyloxycarbonylamino)-4-methyl-pentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

CovInDB Inhibitor

CI006853

Name

(1S,2S)-2-[[(2S)-2-(benzyloxycarbonylamino)-4-methyl-pentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

Molecular Formula

C₂₁H₃₁N₃O₈S

Molecular Weight

485.183186 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

(1S,2S)-2-[[(2S)-2-(benzyloxycarbonylamino)-4-methyl-pentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

InChI

InChI=1S/C21H31N3O8S/c1-13(2)10-16(24-21(28)32-12-14-6-4-3-5-7-14)19(26)23-17(20(27)33(29,30)31)11-15-8-9-22-18(15)25/h3-7,13,15-17,20,27H,8-12H2,1-2H3,(H,22,25)(H,23,26)(H,24,28)(H,29,30,31)/t15-,16-,17-,20-/m0/s1

InChI Key

BSPZFJDYQHDZNR-BOSXTWCSSA-N

Canonical SMILES

CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@@H](O)S(O)(=O)=O

Cocrystal structures

3UR9 4DCD 4F49 5WKJ 6L70 6WTJ 6WTK 6WTT 7C8U

Molecular Weight

485.183186 g/mol

Computed by RDKit

logP

0.237

Computed by ALOGPS

logS

-1.684

Computed by ALOGPS

Heavy Atom Count

33

Computed by RDKit

Ring Count

2

Computed by RDKit

Hydrogen Bond Acceptor Count

7

Computed by RDKit

Hydrogen Bond Donor Count

5

Computed by RDKit

Rotatable Bond Count

11

Computed by RDKit

Topological Polar Surface Area

171.13 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.