Velpatasvir
methyl N-[(1R)-2-[(2S,4S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
Molecular Identity
Velpatasvir
methyl N-[(1R)-2-[(2S,4S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
PubChem CID: 67683363
Velpatasvir is a complex organic heteropentacyclic compound that is a hepatitis C virus nonstructural protein 5A inhibitor used in combination with sofosbuvir (under the brand name Epclusa) for treatment of patients with chronic hepatitis C of all six major genotypes. 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 imidazoles, an ether, a ring assembly, an organic heteropentacyclic compound, a N-acylpyrrolidine and a L-valine derivative.
2D Structure
Properties
C49H54N8O8
Molecular Formula
883.00
Molecular Weight
g/mol
882.4065
Exact Mass
Da
6.2
XLogP
Above Lipinski threshold
193
TPSA
May have limited oral absorption
4
H-Bond Donors
10
H-Bond Acceptors
1690
Complexity
SMILES
Canonical SMILES
SMILES: CC1CCC(N1C(=O)C(C(C)C)NC(=O)OC)C2=NC3=C(N2)C=CC4=CC5=C(C=C43)OCC6=C5C=CC(=C6)C7=CN=C(N7)C8CC(CN8C(=O)C(C9=CC=CC=C9)NC(=O)OC)COCIsomeric SMILES
SMILES: C[C@H]1CC[C@H](N1C(=O)[C@H](C(C)C)NC(=O)OC)C2=NC3=C(N2)C=CC4=CC5=C(C=C43)OCC6=C5C=CC(=C6)C7=CN=C(N7)[C@@H]8C[C@@H](CN8C(=O)[C@@H](C9=CC=CC=C9)NC(=O)OC)COCSynonyms(20)
Velpatasvir1377049-84-7GS-5816GS5816KCU0C7RS7ZGS 5816CHEBI:133009DTXSID70722565EPCLUSA COMPONENT VELPATASVIRvelpatasvirumMethyl ((2S)-1-((2S,5S)-2-(9-(2-((2S,4S)-1-((2R)-2-((methoxycarbonyl)amino)-2-phenylacetyl)-4-(methoxymethyl)pyrrolidin-2-yl)-1H-imidazol-4-yl)-1,11-dihydro(2)benzopyrano(4',3':6,7)naphtho(1,2-d)imidazol-2-yl)-5-methylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl)carbamatemethyl {(2S)-1-[(2S,5S)-2-(9-{2-[(2S,4S)-1-{(2R)-2-[(methoxycarbonyl)amino]-2-phenylacetyl}-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-4-yl}-1,11-dihydro[2]benzopyrano[4',3':6,7]naphtho[1,2-d]imidazol-2-yl)-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}carbamateRefChem:901782DTXCID401513466Carbamic acid, N-((1R)-2-((2S,4S)-2-(5-(1,11-dihydro-2-((2S,5S)-1-((2S)-2-((methoxycarbonyl)amino)-3-methyl-1-oxobutyl)-5-methyl-2-pyrrolidinyl)(2)benzopyrano(4',3':6,7)naphth(1,2-d)imidazol-9-yl)-1H-imidazol-2-yl)-4-(methoxymethyl)-1-pyrrolidinyl)-2-oxo-1-phenylethyl)-, methyl ester
Data from PubChem (NCBI)
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