BJC
Summary
| Name: | (1R,3S)-N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[3-(1-methylethyl)benzyl]amino}propyl]-3-[1-methyl-1-(2-oxopiperidin-1-yl)ethy l]cyclohexanecarboxamide |
| Synonyms: | (1R,3S)-3-[1-Methyl-1-(2-oxo-piperidin-1-yl)-ethyl]-cyclohexanecarboxylic acid [(1S,2R)-1-benzyl-2-hydroxy-3-(3-isopropyl-benzylamino)-propyl]-amide |
| Formula: | C35 H51 N3 O3 |
| Formal charge: | 0 |
| Formula weight: | 561.798 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 1.6.1 | (1R,3S)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-3-[2-(2-oxopiperidin-1-yl)propan-2-yl]cyclohexane-1-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES_CANONICAL | CACTVS | 3.352 | CC(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]3CCC[C@@H](C3)C(C)(C)N4CCCCC4=O)c1 |
| SMILES | CACTVS | 3.352 | CC(C)c1cccc(CNC[CH](O)[CH](Cc2ccccc2)NC(=O)[CH]3CCC[CH](C3)C(C)(C)N4CCCCC4=O)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CC(C)c1cccc(c1)CNC[C@H]([C@H](Cc2ccccc2)NC(=O)[C@@H]3CCC[C@@H](C3)C(C)(C)N4CCCCC4=O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC(C)c1cccc(c1)CNCC(C(Cc2ccccc2)NC(=O)C3CCCC(C3)C(C)(C)N4CCCCC4=O)O |
| InChI | InChI | 1.03 | InChI=1S/C35H51N3O3/c1-25(2)28-15-10-14-27(20-28)23-36-24-32(39)31(21-26-12-6-5-7-13-26)37-34(41)29-16-11-17-30(22-29)35(3,4)38-19-9-8-18-33(38)40/h5-7,10,12-15,20,25,29-32,36,39H,8-9,11,16-19,21-24H2,1-4H3,(H,37,41)/t29-,30+,31+,32-/m1/s1 |
| InChIKey | InChI | 1.03 | MFPZDLDVZIAMTN-OKDNLZPVSA-N |
