Asunaprevir
tert-butyl N-[(2S)-1-[(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Molecular Identity
Asunaprevir
tert-butyl N-[(2S)-1-[(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID: 16076883
Asunaprevir is an oligopeptide.
2D Structure
Properties
C35H46ClN5O9S
Molecular Formula
748.30
Molecular Weight
g/mol
747.2705
Exact Mass
Da
4.9
XLogP
Drug-like (Lipinski: < 5)
191
TPSA
May have limited oral absorption
3
H-Bond Donors
10
H-Bond Acceptors
1470
Complexity
SMILES
Canonical SMILES
SMILES: CC(C)(C)C(C(=O)N1CC(CC1C(=O)NC2(CC2C=C)C(=O)NS(=O)(=O)C3CC3)OC4=NC=C(C5=C4C=C(C=C5)Cl)OC)NC(=O)OC(C)(C)CIsomeric SMILES
SMILES: CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]2(C[C@H]2C=C)C(=O)NS(=O)(=O)C3CC3)OC4=NC=C(C5=C4C=C(C=C5)Cl)OC)NC(=O)OC(C)(C)CSynonyms(20)
Asunaprevir630420-16-5BMS-650032sunvepraBMS 650032BMS650032S9X0KRJ00Stert-butyl N-[(2S)-1-[(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamateDTXSID201026065Cyclopropanecarboxamide, N-((1,1-dimethylethoxy)carbonyl)-3-methyl-L-valyl-(4R)-4-((7-chloro-4-methoxy-1-isoquinolinyl)oxy)-L-prolyl-1-amino-N-(cyclopropylsulfonyl)-2-ethenyl-, (1R,2S)-asunaprevirumtert-butyl N-((2S)-1-((2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-2-(((1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl)carbamoyl)pyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl)carbamateRefChem:560284J05AP06DTXCID201510323
Data from PubChem (NCBI)
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