Daclatasvir Dihydrochloride
methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;dihydrochloride
Molecular Identity
Daclatasvir Dihydrochloride
methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;dihydrochloride
PubChem CID: 25154713
Daclatasvir hydrochloride is a hydrochloride obtained by combining daclatasvir with two molar equivalents of hydrochloric acid. It is a potent inhibitor of nonstructural protein 5A and is used for treatment of hepatitis C. It has a role as an antiviral drug and a nonstructural protein 5A inhibitor. It contains a daclatasvir(2+).
2D Structure
Properties
C40H52Cl2N8O6
Molecular Formula
811.80
Molecular Weight
g/mol
810.3387
Exact Mass
Da
175
TPSA
May have limited oral absorption
6
H-Bond Donors
8
H-Bond Acceptors
1190
Complexity
SMILES
Canonical SMILES
SMILES: CC(C)C(C(=O)N1CCCC1C2=NC=C(N2)C3=CC=C(C=C3)C4=CC=C(C=C4)C5=CN=C(N5)C6CCCN6C(=O)C(C(C)C)NC(=O)OC)NC(=O)OC.Cl.ClIsomeric SMILES
SMILES: CC(C)[C@@H](C(=O)N1CCC[C@H]1C2=NC=C(N2)C3=CC=C(C=C3)C4=CC=C(C=C4)C5=CN=C(N5)[C@@H]6CCCN6C(=O)[C@H](C(C)C)NC(=O)OC)NC(=O)OC.Cl.ClSynonyms(20)
Daclatasvir dihydrochloride1009119-65-6daclatasvir hydrochlorideDaklinzaBMS 790052-05BMS-790052-05CHEBI:8380050ZO25C11DDTXSID201027744Carbamic acid, N,N'-((1,1'-biphenyl)-4,4'-diylbis(1H-imidazole-5,2-diyl-(2S)-2,1-pyrrolidinediyl((1S)-1-(1-methylethyl)-2-oxo-2,1-ethanediyl)))bis-, c,c'-dimethyl ester, hydrochloride (1:2)Carbamic acid, N,N'-[[1,1'-biphenyl]-4,4'-diylbis[1H-imidazole-5,2-diyl-(2S)-2,1-pyrrolidinediyl[(1S)-1-(1-methylethyl)-2-oxo-2,1-ethanediyl]]]bis-, C,C'-dimethyl ester, hydrochloride (1:2)RefChem:57887DTXCID701513322Dimethyl N,N'-(biphenyl-4,4'-diylbis(1H-imidazole-5,2-diyl-((2S)-pyrrolidine-2,1-diyl)((1S)-1-(1-methylethyl)-2-oxoethane-2,1-diyl)))dicarbamate dihydrochlorideDaclatasvir 2HCl
Data from PubChem (NCBI)
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