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Molecule
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
CAS: 1377049-84-7 · C49H54N8O8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1377049-84-7
- Molecular Formula
- C49H54N8O8
- Molecular Mass
- 883.02 g/mol
Identifiers
CAS Registry Number
1377049-84-7
SMILES
COC[C@H]1C[C@@H](c2ncc(-c3ccc4c(c3)COc3cc5c(ccc6nc([C@@H]7CC[C@H](C)N7C(=O)[C@@H](N=C(O)OC)C(C)C)[nH]c65)cc3-4)[nH]2)N(C(=O)[C@H](N=C(O)OC)c2ccccc2)C1
InChI Key
FHCUMDQMBHQXKK-CDIODLITSA-N
InChI
InChI=1S/C49H54N8O8/c1-26(2)41(54-48(60)63-5)47(59)57-27(3)12-17-38(57)45-51-36-16-14-30-20-35-33-15-13-31(19-32(33)25-65-40(35)21-34(30)43(36)53-45)37-22-50-44(52-37)39-18-28(24-62-4)23-56(39)46(58)42(55-49(61)64-6)29-10-8-7-9-11-29/h7-11,13-16,19-22,26-28,38-39,41-42H,12,17-18,23-25H2,1-6H3,(H,50,52)(H,51,53)(H,54,60)(H,55,61)/t27-,28-,38-,39-,41-,42+/m0/s1
Names and Synonyms
- 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 Synonym
- 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 Synonym
- Velpatasvir Synonym
- GS 5816 Synonym
- 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 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 883.02 g/mol | CAS Common Chemistry |
| 883.019 g/mol | RDKit | |
| 884.027 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC)NC(C(=O)N1CC(COC)CC1C2=NC=C(N2)C=3C=CC=4C=5C=C6C=CC=7N=C(NC7C6=CC5OCC4C3)C8N(C(=O)C(NC(=O)OC)C(C)C)C(C)CC8)C=9C=CC=CC9 | CAS Common Chemistry |
| InChI | InChI=1S/C49H54N8O8/c1-26(2)41(54-48(60)63-5)47(59)57-27(3)12-17-38(57)45-51-36-16-14-30-20-35-33-15-13-31(19-32(33)25-65-40(35)21-34(30)43(36)53-45)37-22-50-44(52-37)39-18-28(24-62-4)23-56(39)46(58)42(55-49(61)64-6)29-10-8-7-9-11-29/h7-11,13-16,19-22,26-28,38-39,41-42H,12,17-18,23-25H2,1-6H3,(H,50,52)(H,51,53)(H,54,60)(H,55,61)/t27-,28-,38-,39-,41-,42+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FHCUMDQMBHQXKK-CDIODLITSA-N | CAS Common Chemistry |
| Name | 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 | CAS Common Chemistry |
| Heavy Atom Count | 65 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 6 | RDKit |
| Topological Polar Surface Area | 200.07999999999998 Ų | RDKit |
| 200.08 Ų | RDKit | |
| 191.01 Ų | chempirical lib | |
| LogP | 8.140300000000007 | RDKit |
| 8.1403 | RDKit | |
| Molar Refractivity | 245.6239999999994 cm³/mol | RDKit |
| Ring Count | 9 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3878 | RDKit |
| 0.41 | chempirical lib | |
| Exact Mass | 882.406460688 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 883.02 g/mol. Edit any field — others recompute live.
