RX0
Summary
| Name: | [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]{(3R)-3-[(1S)-1-(biphenyl-2-yl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl}methanone |
| Formula: | C29 H40 N2 O4 |
| Formal charge: | 0 |
| Formula weight: | 480.639 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]{(3R)-3-[(1S)-1-(biphenyl-2-yl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl}methanone |
| OpenEye OEToolkits | 1.7.0 | [(1S,3R,4S)-3-azanyl-4-hydroxy-cyclopentyl]-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(2-phenylphenyl)pentyl]piperidin-1-yl]methanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(N3CCCC(C(O)(c2ccccc2c1ccccc1)CCCCOC)C3)C4CC(N)C(O)C4 |
| SMILES_CANONICAL | CACTVS | 3.370 | COCCCC[C@](O)([C@@H]1CCCN(C1)C(=O)[C@H]2C[C@@H](N)[C@@H](O)C2)c3ccccc3c4ccccc4 |
| SMILES | CACTVS | 3.370 | COCCCC[C](O)([CH]1CCCN(C1)C(=O)[CH]2C[CH](N)[CH](O)C2)c3ccccc3c4ccccc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | COCCCC[C@@](c1ccccc1c2ccccc2)([C@@H]3CCCN(C3)C(=O)[C@H]4C[C@H]([C@H](C4)O)N)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | COCCCCC(c1ccccc1c2ccccc2)(C3CCCN(C3)C(=O)C4CC(C(C4)O)N)O |
| InChI | InChI | 1.03 | InChI=1S/C29H40N2O4/c1-35-17-8-7-15-29(34,25-14-6-5-13-24(25)21-10-3-2-4-11-21)23-12-9-16-31(20-23)28(33)22-18-26(30)27(32)19-22/h2-6,10-11,13-14,22-23,26-27,32,34H,7-9,12,15-20,30H2,1H3/t22-,23+,26+,27-,29-/m0/s1 |
| InChIKey | InChI | 1.03 | GBAKDRIJFSDCNN-YJFNBJRFSA-N |
