SUE
Summary
| Name: | (1aR,5S,8S,10R,22aR)-5-tert-butyl-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-14-methoxy-3,6-di oxo-1,1a,3,4,5,6,9,10,18,19,20,21,22,22a-tetradecahydro-8H-7,10-methanocyclopropa[18,19][1,10,3,6]dioxadiazacyclononadec ino[11,12-b]quinoxaline-8-carboxamide |
| Synonyms: | Grazoprevir, MK-5172 |
| Formula: | C38 H50 N6 O9 S |
| Formal charge: | 0 |
| Formula weight: | 766.903 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1aR,5S,8S,10R,22aR)-5-tert-butyl-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-14-methoxy-3,6-dioxo-1,1a,3,4,5,6,9,10,18,19,20,21,22,22a-tetradecahydro-8H-7,10-methanocyclopropa[18,19][1,10,3,6]dioxadiazacyclononadecino[11,12-b]quinoxaline-8-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(NC(=O)C6(NC(=O)C1N2C(=O)C(NC(=O)OC5C(CCCCCc3nc4c(nc3OC(C1)C2)cc(OC)cc4)C5)C(C)(C)C)CC6/C=C)C7CC7 |
| InChI | InChI | 1.03 | InChI=1S/C38H50N6O9S/c1-6-22-19-38(22,35(47)43-54(49,50)25-13-14-25)42-32(45)29-18-24-20-44(29)34(46)31(37(2,3)4)41-36(48)53-30-16-21(30)10-8-7-9-11-27-33(52-24)40-28-17-23(51-5)12-15-26(28)39-27/h6,12,15,17,21-22,24-25,29-31H,1,7-11,13-14,16,18-20H2,2-5H3,(H,41,48)(H,42,45)(H,43,47)/t21-,22-,24-,29+,30-,31-,38-/m1/s1 |
| InChIKey | InChI | 1.03 | OBMNJSNZOWALQB-NCQNOWPTSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | COc1ccc2nc3CCCCC[C@@H]4C[C@H]4OC(=O)N[C@H](C(=O)[N@]5C[C@@H](C[C@H]5C(=O)N[C@@]6(C[C@H]6C=C)C(=O)N[S](=O)(=O)C7CC7)Oc3nc2c1)C(C)(C)C |
| SMILES | CACTVS | 3.370 | COc1ccc2nc3CCCCC[CH]4C[CH]4OC(=O)N[CH](C(=O)[N]5C[CH](C[CH]5C(=O)N[C]6(C[CH]6C=C)C(=O)N[S](=O)(=O)C7CC7)Oc3nc2c1)C(C)(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)(C)[C@H]1C(=O)N2C[C@@H](C[C@H]2C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C4CC4)Oc5c(nc6ccc(cc6n5)OC)CCCCC[C@@H]7C[C@H]7OC(=O)N1 |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)(C)C1C(=O)N2CC(CC2C(=O)NC3(CC3C=C)C(=O)NS(=O)(=O)C4CC4)Oc5c(nc6ccc(cc6n5)OC)CCCCCC7CC7OC(=O)N1 |
