compound 6j [PMID: 32747425]   Click here for help

GtoPdb Ligand ID: 11217

Compound class: Synthetic organic
Comment: Compound 6j is reported as an inhibitor of the 3CL proteinases (3CLpro) from MERS, SARS-CoV and SARS-CoV-2 coronaviruses [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 3
Rotatable bonds 13
Topological polar surface area 113.6
Molecular weight 445.24
XLogP 2.95
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES O=C[C@@H](NC(=O)[C@@H](NC(=O)OCC1CCC(CC1)(F)F)CC(C)C)C[C@@H]1CCNC1=O
Isomeric SMILES O=C[C@@H](NC(=O)[C@@H](NC(=O)OCC1CCC(CC1)(F)F)CC(C)C)C[C@@H]1CCNC1=O
InChI InChI=1S/C21H33F2N3O5/c1-13(2)9-17(19(29)25-16(11-27)10-15-5-8-24-18(15)28)26-20(30)31-12-14-3-6-21(22,23)7-4-14/h11,13-17H,3-10,12H2,1-2H3,(H,24,28)(H,25,29)(H,26,30)/t15-,16-,17-/m0/s1
InChI Key COXVPYKZDDKVRF-ULQDDVLXSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(4,4-difluorocyclohexyl)methyl N-[(1S)-3-methyl-1-{[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl}butyl]carbamate
Database Links Click here for help
GtoPdb PubChem SID 434122277
PubChem CID 154699461
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