Compound: Velpatasvir
SMILES: O=C(OC)N[C@H](c1ccccc1)C(=O)N2[C@H](c3ncc([nH]3)-c4cc5c(-c6c(cc7c8nc([C@H]9N(C(=O)[C@@H](NC(=O)OC)C(C)C)[C@@H](C)CC9)[nH]c8ccc7c6)OC5)cc4)C[C@@H](C2)COC
InChIKey: FHCUMDQMBHQXKK-CDIODLITSA-N
Synonyms: Velpatasvir, 1377049-84-7, GS-5816, GS5816, KCU0C7RS7Z, GS 5816, CHEBI:133009, DTXSID70722565, EPCLUSA COMPONENT VELPATASVIR, velpatasvirum, Methyl ((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)carbamate, methyl {(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}carbamate, RefChem:901782, DTXCID401513466, Carbamic 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, Methyl [(2S)-1-[(2S,5S)-2-[9-[2-[(2S,4S)-1-[(2R)-2-[(methoxycarbonyl)amino]-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,11-dihydroisochromeno[4',3':6,7]naphtho[1,2-d]imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate, MFCD28411371, methyl ((R)-2-((2S,4S)-2-(5-(2-((2S,5S)-1-((methoxycarbonyl)-L-valyl)-5-methylpyrrolidin-2-yl)-1,11-dihydroisochromeno[4',3':6,7]naphtho[1,2-d]imidazol-9-yl)-1H-imidazol-2-yl)-4-(methoxymethyl)pyrrolidin-1-yl)-2-oxo-1-phenylethyl)carbamate, 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, Velpatasvir R Isomer (Imidazole), UNII-KCU0C7RS7Z, Velpatasvir [USAN:INN], C49H54N8O8, GS 5816; Methyl [(2S)-1-[(2S,5S)-2-[9-[2-[(2S,4S)-1-[(2R)-2-[(Methoxycarbonyl)amino]-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,11-dihydroisochromeno[4',3':6,7]naphtho[1,2-d]imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;, methyl {(2S)-1-[(2S,5S)-2-(9-{2-[(2S,4S)-1-{(2R)-2-[(methoxycarbonyl)amino]-2-phenylacetyl}-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl}-1,11-dihydroisochromeno[4',3':6,7]naphtho[1,2-d]imidazol-2-yl)-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}carbamate, Velpatasvir [INN], Velpatasvir (Standard), Velpatasvir(GS5816), VELPATASVIR [MI], VELPATASVIR [JAN], Velpatasvir(GS5816)?, Velpatasvir; GS-5816, VELPATASVIR [USAN], VELPATASVIR [WHO-DD], Velpatasvir (JAN/USAN/INN), orb1304313, SCHEMBL8756902, CHEMBL3545062, SCHEMBL19236068, SCHEMBL29361950, SCHEMBL29678287, SCHEMBL30743167, SCHEMBL31554853, GTPL11269, VELPATASVIR [ORANGE BOOK], FHCUMDQMBHQXKK-CDIODLITSA-N, GLXC-90501, Epclusa (sofosbuvir + velpatasvir), VOSEVI COMPONENT VELPATASVIR, EX-A2320, BDBM50521720, EBC-27501, HY-12530R, s3724, AKOS030525362, CCG-270553, CS-5977, DB11613, EBC-107021, FV74819, NCGC00522503-01, NCGC00522503-02, AC-28744, AS-35237, HY-12530, NS00073601, D10806, Vosevi (sofosbuvir + velpatasvir + voxilaprevi), EN300-21607042, Q25018296, Z3064248323, Methyl {(1R)-2-[(2S,4S)-2-(5-{2-[(2S,5S)-1-{(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}-5-methylpyrrolidin-2-yl]-1,11-dihydro[2]benzopyrano[4',3':6,7]naphtho[1,2-d]imidazol-9-yl}-1H-imidazol-2-yl)-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl}carbamate, methyl N-[(1R)-2-[(2S,4S)-2-(5-{6-[(2S,5S)-1-[(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.0?,??.0?,?.0??,??]henicosa-1,3,6,8,10,12,14,16,18-nonaen-17-yl}-1H-imidazol-2-yl)-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate, methyl N-[(1R)-2-[(2S,4S)-2-(5-{6-[(2S,5S)-1-[(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.0^{3,11}.0^{4,8}.0^{14,19}]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-17-yl}-1H-imidazol-2-yl)-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate, methyl N-[(1R)-2-[(2S,4S)-2-(5-{6-[(2S,5S)-1-[(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.0?,?.01?,1?]henicosa-1,3,6,8,10,12,14,16,18-nonaen-17-yl}-1H-imidazol-2-yl)-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate, methyl N-[(1R)-2-[(2S,4S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]-5-methyl-pyrrolidin-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-phenyl-ethyl]carbamate, methyl{(2S)-1-[(2S,5S)-2-(9-{2-[(2S,4S)-1-{(2R)-2-[(methoxycarbonyl)amino]-2-phenylacetyl}-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl}-1,11-dihydroisochromeno[4',3':6,7]naphtho[1,2-d]imidazol-2-yl)-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}carbamate
Theoretical properties:
molecular_formula: C49H54N8O8
molecular_weight: 883.0 g/mol
exact_mass: 882.40646071 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 10
rotatable_bond_count: 13
heavy_atom_count: 65
topological_polar_surface_area: 193 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
{"pubchem": "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.", "chebi": "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.", "chembl": "VELPATASVIR is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.", "wikipedia": "Sofosbuvir/velpatasvir, sold under the brand name Epclusa among others, is a fixed-dose combination medication for the treatment of hepatitis C in adults. It combines sofosbuvir and velpatasvir. It is more than 90% effective for hepatitis C genotypes one through six. It also works for hepatitis C in those who also have cirrhosis or HIV/AIDS. It is taken by mouth.\nIn March 2020, sofosbuvir/velpatasvir was approved for use in the United States to treat hepatitis C virus (HCV) in children ages six years and older or weighing at least 37 pounds (17 kilograms) with any of the six HCV genotypes\u2014or strains\u2014without cirrhosis (liver disease) or with mild cirrhosis. Sofosbuvir/velpatasvir in combination with ribavirin is indicated for the treatment of children six years and older or weighing at least 37 pounds with severe cirrhosis.\nThe combination is generally well tolerated. Common side effects include headaches, fatigue, trouble sleeping, and nausea. The combination has not been studied in pregnant women or during breastfeeding. Greater care is required in those who are also infected with hepatitis B. Sofosbuvir works by blocking the NS5B protein and velpatasvir works by blocking the NS5A protein.\nSofosbuvir/velpatasvir was approved for medical use in the United States and in Europe in 2016. It is on the World Health Organization's List of Essential Medicines."}