2N7
Summary
| Name: | (1aR,12bS)-8-cyclohexyl-N-(dimethylsulfamoyl)-11-methoxy-1a-{[(1R,5S)-3-methyl-3,8-diazabicyclo[3.2.1]oct-8-yl]carbonyl}-1,1a,2,12b-tetrahydrocyclopropa[d]indolo[2,1-a][2]benzazepine-5-carboxamide |
| Formula: | C36 H45 N5 O5 S |
| Formal charge: | 0 |
| Formula weight: | 659.838 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1aR,12bS)-8-cyclohexyl-N-(dimethylsulfamoyl)-11-methoxy-1a-{[(1R,5S)-3-methyl-3,8-diazabicyclo[3.2.1]oct-8-yl]carbonyl}-1,1a,2,12b-tetrahydrocyclopropa[d]indolo[2,1-a][2]benzazepine-5-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(N(C)C)NC(=O)c1ccc7c(c1)n6c(c2ccc(OC)cc2C5CC5(C(=O)N3C4CCC3CN(C)C4)C6)c7C8CCCCC8 |
| InChI | InChI | 1.03 | InChI=1S/C36H45N5O5S/c1-38(2)47(44,45)37-34(42)23-10-14-28-31(16-23)40-21-36(35(43)41-24-11-12-25(41)20-39(3)19-24)18-30(36)29-17-26(46-4)13-15-27(29)33(40)32(28)22-8-6-5-7-9-22/h10,13-17,22,24-25,30H,5-9,11-12,18-21H2,1-4H3,(H,37,42)/t24-,25+,30-,36-/m0/s1 |
| InChIKey | InChI | 1.03 | ZTTKEBYSXUCBSE-QDFUAKMASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc2c(c1)[C@@H]3C[C@@]3(Cn4c5cc(ccc5c(C6CCCCC6)c24)C(=O)N[S](=O)(=O)N(C)C)C(=O)N7[C@@H]8CC[C@H]7CN(C)C8 |
| SMILES | CACTVS | 3.385 | COc1ccc2c(c1)[CH]3C[C]3(Cn4c5cc(ccc5c(C6CCCCC6)c24)C(=O)N[S](=O)(=O)N(C)C)C(=O)N7[CH]8CC[CH]7CN(C)C8 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CN1C[C@H]2CC[C@@H](C1)N2C(=O)[C@]34C[C@H]3c5cc(ccc5-c6c(c7ccc(cc7n6C4)C(=O)NS(=O)(=O)N(C)C)C8CCCCC8)OC |
| SMILES | OpenEye OEToolkits | 1.7.6 | CN1CC2CCC(C1)N2C(=O)C34CC3c5cc(ccc5-c6c(c7ccc(cc7n6C4)C(=O)NS(=O)(=O)N(C)C)C8CCCCC8)OC |
