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

CovInDB Inhibitor

CI006813

Name

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

Molecular Formula

C₂₁H₃₀FN₃O₈S

Molecular Weight

503.1737641 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C21H30FN3O8S/c1-12(2)9-16(25-21(29)33-11-13-3-5-15(22)6-4-13)19(27)24-17(20(28)34(30,31)32)10-14-7-8-23-18(14)26/h3-6,12,14,16-17,20,28H,7-11H2,1-2H3,(H,23,26)(H,24,27)(H,25,29)(H,30,31,32)/t14-,16-,17-,20?/m0/s1

InChI Key

SXLHHGJXSMBQOQ-YQASGENESA-N

Canonical SMILES

CC(C)C[C@H](NC(=O)OCc1ccc(F)cc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)O

Cocrystal structures

7LZW

Molecular Weight

503.1737641 g/mol

Computed by RDKit

logP

0.279

Computed by ALOGPS

logS

-1.792

Computed by ALOGPS

Heavy Atom Count

34

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.