A1D51
Summary
| Name: | ~{N}-[(1~{S},2~{R})-2-[[4-cyclopropyl-2-(methylcarbamoyl)-6-nitro-phenyl]amino]cyclohexyl]-2-oxidanylidene-1~{H}-quinoline-4-carboxamide |
| Formula: | C27 H29 N5 O5 |
| Formal charge: | 0 |
| Formula weight: | 503.55 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(1~{S},2~{R})-2-[[4-cyclopropyl-2-(methylcarbamoyl)-6-nitro-phenyl]amino]cyclohexyl]-2-oxidanylidene-1~{H}-quinoline-4-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C27H29N5O5/c1-28-26(34)19-12-16(15-10-11-15)13-23(32(36)37)25(19)30-21-8-4-5-9-22(21)31-27(35)18-14-24(33)29-20-7-3-2-6-17(18)20/h2-3,6-7,12-15,21-22,30H,4-5,8-11H2,1H3,(H,28,34)(H,29,33)(H,31,35)/t21-,22+/m1/s1 |
| InChIKey | InChI | 1.06 | MVXGEYVENMHUPC-YADHBBJMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNC(=O)c1cc(cc(c1N[C@@H]2CCCC[C@@H]2NC(=O)C3=CC(=O)Nc4ccccc34)[N+]([O-])=O)C5CC5 |
| SMILES | CACTVS | 3.385 | CNC(=O)c1cc(cc(c1N[CH]2CCCC[CH]2NC(=O)C3=CC(=O)Nc4ccccc34)[N+]([O-])=O)C5CC5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CNC(=O)c1cc(cc(c1N[C@@H]2CCCC[C@@H]2NC(=O)C3=CC(=O)Nc4c3cccc4)[N+](=O)[O-])C5CC5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CNC(=O)c1cc(cc(c1NC2CCCCC2NC(=O)C3=CC(=O)Nc4c3cccc4)[N+](=O)[O-])C5CC5 |
