Telaprevir
(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
Molecular Identity
Telaprevir
(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
PubChem CID: 3010818
Telaprevir is an oligopeptide consisting of N-(pyrazin-2-ylcarbonyl)cyclohexylalanyl, 3-methylvalyl, octahydrocyclopenta[c]pyrrole-1-carboxy, and 3-amino-N-cyclopropyl-2-oxohexanamide residues joined in sequence. Used for treatment of chronic hepatitis C virus genotype 1 infection. It has a role as an antiviral drug, a peptidomimetic and a hepatitis C protease inhibitor. It is an oligopeptide, a cyclopentapyrrole, a member of pyrazines and a member of cyclopropanes.
2D Structure
Properties
C36H53N7O6
Molecular Formula
679.80
Molecular Weight
g/mol
679.4057
Exact Mass
Da
4.2
XLogP
Drug-like (Lipinski: < 5)
180
TPSA
May have limited oral absorption
4
H-Bond Donors
8
H-Bond Acceptors
1240
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(20)
Telaprevir402957-28-2VX-950IncivekIncivoMP-424VX 950LY-570310MP 424VRT 111950VRT-111950VX950 cpdLY 570310655M5O3W0U(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
Data from PubChem (NCBI)
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