compound 15g {PMID: 34242027]   Click here for help

GtoPdb Ligand ID: 12821

Compound class: Synthetic organic
Comment: One of a series of covalent SARS-CoV-2 3CL protease (Mpro) inhibitors [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 11
Hydrogen bond donors 4
Rotatable bonds 16
Topological polar surface area 151.93
Molecular weight 659.56
XLogP 3.1
No. Lipinski's rules broken 3
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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=C2Cl)Cl)NC(=O)C3=CC4=C(C=CC=C4N3)OC
Isomeric SMILES COC1=C2C=C(NC2=CC=C1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCCNC3=O)C(=O)COC(=O)C4=C(Cl)C=CC=C4Cl
InChI InChI=1S/C32H36Cl2N4O7/c1-17(2)13-24(38-31(42)25-15-19-22(36-25)10-5-11-27(19)44-3)30(41)37-23(14-18-7-6-12-35-29(18)40)26(39)16-45-32(43)28-20(33)8-4-9-21(28)34/h4-5,8-11,15,17-18,23-24,36H,6-7,12-14,16H2,1-3H3,(H,35,40)(H,37,41)(H,38,42)/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-dichlorobenzoate
Database Links Click here for help
BindingDB Ligand 476967
ChEMBL Ligand CHEMBL5191464
GtoPdb PubChem SID 483123369
PubChem CID 156023315
Search Google for chemical match using the InChIKey QHAHSNXJBQCKEG-NWVWQQAFSA-N
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UniChem Compound Search for chemical match using the InChIKey QHAHSNXJBQCKEG-NWVWQQAFSA-N
UniChem Connectivity Search for chemical match using the InChIKey QHAHSNXJBQCKEG-NWVWQQAFSA-N