Boceprevir
(1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
Molecular Identity
Boceprevir
(1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID: 10324367
Boceprevir is a synthetic tripeptide consisting of N-(tert-butylcarbamoyl)-3-methyl-L-valyl, a cyclopropyl-fused prolyl and 3-amino-4-cyclobutyl-2-oxobutanamide 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 a member of ureas and a tripeptide.
2D Structure
Properties
C27H45N5O5
Molecular Formula
519.70
Molecular Weight
g/mol
519.3421
Exact Mass
Da
3.1
XLogP
Drug-like (Lipinski: < 5)
151
TPSA
May have limited oral absorption
4
H-Bond Donors
5
H-Bond Acceptors
959
Complexity
SMILES
Canonical SMILES
SMILES: CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)NC(C)(C)C)C(=O)NC(CC3CCC3)C(=O)C(=O)N)CIsomeric SMILES
SMILES: CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)NC(C)(C)C)C(=O)NC(CC3CCC3)C(=O)C(=O)N)CSynonyms(20)
Boceprevir394730-60-0VictrelisSCH 503034EBP 520SCH-503034SCH503034EBP-52089BT58KELHCHEBI:68621(1R,2S,5S)-N-(4-AMINO-1-CYCLOBUTYL-3,4-DIOXOBUTAN-2-YL)-3-[(2S)-2-(TERT-BUTYLCARBAMOYLAMINO)-3,3-DIMETHYLBUTANOYL]-6,6-DIMETHYL-3-AZABICYCLO[3.1.0]HEXANE-2-CARBOXAMIDE3-azabicyclo[3.1.0]hexane-2-carboxamide, N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3-[(2S)-2-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]-6,6-dimethyl-, (1R,2S,5S)-(1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamideboceprevirum(1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-((2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo(3.1.0)hexane-2-carboxamide
Data from PubChem (NCBI)
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