2R9
Summary
| Name: | N-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-4-[(7-chloro-4-methoxyisoquinolin-1-yl)oxy]-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-L-prolinamide |
| Synonyms: | Asunaprevir |
| Formula: | C35 H46 Cl N5 O9 S |
| Formal charge: | 0 |
| Formula weight: | 748.286 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-4-[(7-chloro-4-methoxyisoquinolin-1-yl)oxy]-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-L-prolinamide |
| OpenEye OEToolkits | 1.7.6 | tert-butyl N-[(2S)-1-[(2S,4R)-4-(7-chloranyl-4-methoxy-isoquinolin-1-yl)oxy-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenyl-cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(N5C(C(=O)NC2(C(=O)NS(=O)(=O)C1CC1)CC2/C=C)CC(Oc3ncc(OC)c4c3cc(Cl)cc4)C5)C(NC(=O)OC(C)(C)C)C(C)(C)C |
| InChI | InChI | 1.03 | InChI=1S/C35H46ClN5O9S/c1-9-19-16-35(19,31(44)40-51(46,47)22-11-12-22)39-28(42)25-15-21(49-29-24-14-20(36)10-13-23(24)26(48-8)17-37-29)18-41(25)30(43)27(33(2,3)4)38-32(45)50-34(5,6)7/h9-10,13-14,17,19,21-22,25,27H,1,11-12,15-16,18H2,2-8H3,(H,38,45)(H,39,42)(H,40,44)/t19-,21-,25+,27-,35-/m1/s1 |
| InChIKey | InChI | 1.03 | XRWSZZJLZRKHHD-WVWIJVSJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cnc(O[C@@H]2C[C@H](N(C2)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)N[S](=O)(=O)C4CC4)c5cc(Cl)ccc15 |
| SMILES | CACTVS | 3.385 | COc1cnc(O[CH]2C[CH](N(C2)C(=O)[CH](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N[C]3(C[CH]3C=C)C(=O)N[S](=O)(=O)C4CC4)c5cc(Cl)ccc15 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]2(C[C@H]2C=C)C(=O)NS(=O)(=O)C3CC3)Oc4c5cc(ccc5c(cn4)OC)Cl)NC(=O)OC(C)(C)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)(C)C(C(=O)N1CC(CC1C(=O)NC2(CC2C=C)C(=O)NS(=O)(=O)C3CC3)Oc4c5cc(ccc5c(cn4)OC)Cl)NC(=O)OC(C)(C)C |
