Bofutrelvir
N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-1H-indole-2-carboxamide
Molecular Identity
Bofutrelvir
N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-1H-indole-2-carboxamide
PubChem CID: 145343771
N-[(2S)-3-cyclohexyl-1-oxo-1-({(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)propan-2-yl]-1H-indole-2-carboxamide is a secondary carboxamide resulting from the formal condensation of the carboxy group of 1H-indole-2-carboxylic acid with the primary amino group of 3-cyclohexyl-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide. It is an inhibitor of SARS coronavirus main proteinase and inhibits SARS-CoV-2 replication in cell culture (EC50 = 0.53 M). It has a role as an EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor and an anticoronaviral agent. It is a secondary carboxamide, an aldehyde, an oligopeptide, an indolecarboxamide and a member of pyrrolidin-2-ones.
2D Structure
Properties
C25H32N4O4
Molecular Formula
452.50
Molecular Weight
g/mol
452.2424
Exact Mass
Da
3.5
XLogP
Drug-like (Lipinski: < 5)
120
TPSA
Good oral absorption (< 140 A²)
4
H-Bond Donors
4
H-Bond Acceptors
723
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(20)
Bofutrelvir2103278-86-8Mpro inhibitor 11AT5UX5SKK2SMPI-10FB20011H-Indole-2-carboxamide, N-((1S)-1-(cyclohexylmethyl)-2-(((1S)-1-formyl-2-((3S)-2-oxo-3-pyrrolidinyl)ethyl)amino)-2-oxoethyl)-FB-2001N-((S)-3-Cyclohexyl-1-oxo-1-(((S)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)-propan-2-yl)amino)propan-2-yl)-1H-indole-2-carboxamideDC402234DC-402234RefChem:917442MPI10MPI 10FB 2001
Data from PubChem (NCBI)
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