22X
Summary
| Name: | (3R)-3-[(1S)-4-(acetylamino)-1-(3-chlorophenyl)-1-hydroxybutyl]-N-{(1S)-2-cyclohexyl-1-[(methylamino)methyl]ethyl}piperidine-1-carboxamide |
| Formula: | C28 H45 Cl N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 521.135 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 1.6.1 | (3R)-3-[(1S)-4-acetamido-1-(3-chlorophenyl)-1-hydroxy-butyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES_CANONICAL | CACTVS | 3.352 | CNC[C@H](CC1CCCCC1)NC(=O)N2CCC[C@H](C2)[C@@](O)(CCCNC(C)=O)c3cccc(Cl)c3 |
| SMILES | CACTVS | 3.352 | CNC[CH](CC1CCCCC1)NC(=O)N2CCC[CH](C2)[C](O)(CCCNC(C)=O)c3cccc(Cl)c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CC(=O)NCCC[C@@](c1cccc(c1)Cl)([C@@H]2CCCN(C2)C(=O)N[C@@H](CC3CCCCC3)CNC)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC(=O)NCCCC(c1cccc(c1)Cl)(C2CCCN(C2)C(=O)NC(CC3CCCCC3)CNC)O |
| InChI | InChI | 1.03 | InChI=1S/C28H45ClN4O3/c1-21(34)31-15-8-14-28(36,23-11-6-13-25(29)18-23)24-12-7-16-33(20-24)27(35)32-26(19-30-2)17-22-9-4-3-5-10-22/h6,11,13,18,22,24,26,30,36H,3-5,7-10,12,14-17,19-20H2,1-2H3,(H,31,34)(H,32,35)/t24-,26+,28-/m1/s1 |
| InChIKey | InChI | 1.03 | PPGUIDOUTGLYCO-MAARLIENSA-N |
