TSV
Summary
| Name: | (2R,6S,12Z,13aS,14aR,16aS)-6-[(tert-butoxycarbonyl)amino]-14a-[(cyclopropylsulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8 ,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-2-yl 4-fluoro-2H-isoindole-2-carboxylate |
| Synonyms: | ITMN-191 danoprevir |
| Formula: | C35 H44 F N5 O9 S |
| Formal charge: | 0 |
| Formula weight: | 729.815 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R,6S,12Z,13aS,14aR,16aS)-6-[(tert-butoxycarbonyl)amino]-14a-[(cyclopropylsulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-2-yl 4-fluoro-2H-isoindole-2-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(NC(=O)C12NC(=O)C5N(C(=O)C(NC(=O)OC(C)(C)C)CCCCCC=CC2C1)CC(OC(=O)n4cc3cccc(F)c3c4)C5)C6CC6 |
| InChI | InChI | 1.03 | InChI=1S/C35H44FN5O9S/c1-34(2,3)50-32(45)37-27-13-8-6-4-5-7-11-22-17-35(22,31(44)39-51(47,48)24-14-15-24)38-29(42)28-16-23(19-41(28)30(27)43)49-33(46)40-18-21-10-9-12-26(36)25(21)20-40/h7,9-12,18,20,22-24,27-28H,4-6,8,13-17,19H2,1-3H3,(H,37,45)(H,38,42)(H,39,44)/b11-7-/t22-,23-,27+,28+,35-/m1/s1 |
| InChIKey | InChI | 1.03 | YUWURHBDLJOUAP-JSZLBQEHSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)(C)OC(=O)N[C@H]1CCCCC\C=C/[C@@H]2C[C@]2(NC(=O)[C@@H]3C[C@H](CN3C1=O)OC(=O)n4cc5cccc(F)c5c4)C(=O)N[S](=O)(=O)C6CC6 |
| SMILES | CACTVS | 3.370 | CC(C)(C)OC(=O)N[CH]1CCCCCC=C[CH]2C[C]2(NC(=O)[CH]3C[CH](CN3C1=O)OC(=O)n4cc5cccc(F)c5c4)C(=O)N[S](=O)(=O)C6CC6 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@]2(NC(=O)[C@@H]3C[C@H](CN3C1=O)OC(=O)n4cc5cccc(c5c4)F)C(=O)NS(=O)(=O)C6CC6 |
| SMILES | OpenEye OEToolkits | 1.7.2 | CC(C)(C)OC(=O)NC1CCCCCC=CC2CC2(NC(=O)C3CC(CN3C1=O)OC(=O)n4cc5cccc(c5c4)F)C(=O)NS(=O)(=O)C6CC6 |
