Ombitasvir
methyl N-[(2S)-1-[(2S)-2-[[4-[(2S,5S)-1-(4-tert-butylphenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
Molecular Identity
Ombitasvir
methyl N-[(2S)-1-[(2S)-2-[[4-[(2S,5S)-1-(4-tert-butylphenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID: 54767916
Ombitasvir is a dipeptide derivative which is used which is in combination with dasabuvir sodium hydrate, paritaprevir and ritonavir (under the trade name Viekira Pak) for treatment of chronic hepatitis C virus genotype 1 infection as well as cirrhosis of the liver. It has a role as an antiviral drug and a hepatitis C virus nonstructural protein 5A inhibitor. It is a carbamate ester, a member of pyrrolidines, a dipeptide and an aromatic amide. It is functionally related to a Val-Pro.
2D Structure
Properties
C50H67N7O8
Molecular Formula
894.10
Molecular Weight
g/mol
893.5051
Exact Mass
Da
7.9
XLogP
Above Lipinski threshold
179
TPSA
May have limited oral absorption
4
H-Bond Donors
9
H-Bond Acceptors
1540
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(20)
Ombitasvir1258226-87-7ABT-267ABT267CHEBI:85183ABT 2672302768XJ8DTXSID201027920VIEKIRAX COMPONENT OMBITASVIRCarbamic acid, N,N'-(((2S,5S)-1-(4-(1,1-dimethylethyl)phenyl)-2,5-pyrrolidinediyl)bis(4,1-phenyleneiminocarbonyl-(2S)-2,1-pyrrolidinediyl((1S)-1-(1-methylethyl)-2-oxo-2,1-ethanediyl)))bis-, C,C'-dimethyl esterL-Prolinamide,2,2'-(((2S,5S)-1-(4-(1,1-dimethylethyl)phenyl)-2,5-pyrrolidinediyl)di-4,1-phenylene)bis(N-(methoxycarbonyl)-L-valyl-methyl N-[(2S)-1-[(2S)-2-[[4-[(2S,5S)-1-(4-tert-butylphenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamatedimethyl ([(2S,5S)-1-(4-tert-butylphenyl)pyrrolidine-2,5-diyl]bis{(4,1-phenylene)carbamoyl(2S)pyrrolidine-2,1-diyl[(2S)-3-methyl-1-oxobutane-1,2-diyl]})biscarbamateombitasvirumdimethyl (((2S,5S)-1-(4-tert-butylphenyl)pyrrolidine-2,5-diyl)bis((4,1-phenylene)carbamoyl(2S)pyrrolidine-2,1-diyl((2S)-3-methyl-1-oxobutane-1,2-diyl)))biscarbamate
Data from PubChem (NCBI)
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