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

CovInDB Inhibitor

CI006817

Name

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

Molecular Formula

C₂₃H₄₁N₃O₈S

Molecular Weight

519.2614363 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C23H41N3O8S/c1-4-5-15-6-8-17(9-7-15)34-23(30)26-18(12-14(2)3)21(28)25-19(22(29)35(31,32)33)13-16-10-11-24-20(16)27/h14-19,22,29H,4-13H2,1-3H3,(H,24,27)(H,25,28)(H,26,30)(H,31,32,33)/t15-,16-,17-,18-,19-,22?/m0/s1

InChI Key

VCQYBHSDNWQLAS-ZAWVYXTHSA-N

Canonical SMILES

CCC[C@H]1CC[C@H](OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(O)S(=O)(=O)O)CC1

Cocrystal structures

7LZY

Molecular Weight

519.2614363 g/mol

Computed by RDKit

logP

1.901

Computed by ALOGPS

logS

-2.461

Computed by ALOGPS

Heavy Atom Count

35

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

12

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.