compound 6 [WO2022133588]   Click here for help

GtoPdb Ligand ID: 12593

Synonyms: compound 15h [PMID: 34242027]
Compound class: Synthetic organic
Comment: This compound is claimed as a coronavirus Mpro inhibitor in patent WO2022133588 [1].
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 11
Hydrogen bond donors 4
Rotatable bonds 18
Topological polar surface area 151.93
Molecular weight 726.66
XLogP 3.92
No. Lipinski's rules broken 3
Click here for help
Canonical SMILES CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C(=O)COC(=O)C2=C(C=CC=C2C(F)(F)F)C(F)(F)F)NC(=O)C3=CC4=C(C=CC=C4N3)OC
Isomeric SMILES CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C(=O)COC(=O)C2=C(C=CC=C2C(F)(F)F)C(F)(F)F)NC(=O)C3=CC4=C(N3)C=CC=C4OC
InChI InChI=1S/C34H36F6N4O7/c1-17(2)13-24(44-31(48)25-15-19-22(42-25)10-5-11-27(19)50-3)30(47)43-23(14-18-7-6-12-41-29(18)46)26(45)16-51-32(49)28-20(33(35,36)37)8-4-9-21(28)34(38,39)40/h4-5,8-11,15,17-18,23-24,42H,6-7,12-14,16H2,1-3H3,(H,41,46)(H,43,47)(H,44,48)/t18-,23-,24-/m0/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] 2,6-bis(trifluoromethyl)benzoate
Synonyms Click here for help
compound 15h [PMID: 34242027]
Database Links Click here for help
BindingDB Ligand 476968
GtoPdb PubChem SID 479821383
PubChem CID 156023316
Search Google for chemical match using the InChIKey PKJWLVLOGHATRZ-NWVWQQAFSA-N
Search Google for chemicals with the same backbone PKJWLVLOGHATRZ
UniChem Compound Search for chemical match using the InChIKey PKJWLVLOGHATRZ-NWVWQQAFSA-N
UniChem Connectivity Search for chemical match using the InChIKey PKJWLVLOGHATRZ-NWVWQQAFSA-N