POS
Summary
| Name: | 1-[[(4-PHENOXYPHENYL)SULFONYL]AMINO]-3-[[N/N-(4-PYRIDINYLCARBONYL)-L-LEUCYL]AMINO]-2-PROPANOL |
| Formula: | C27 H32 N4 O6 S |
| Formal charge: | 0 |
| Formula weight: | 540.631 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-[(2R)-2-hydroxy-3-{[(4-phenoxyphenyl)sulfonyl]amino}propyl]-N~2~-(pyridin-4-ylcarbonyl)-L-leucinamide |
| OpenEye OEToolkits | 1.5.0 | N-[(2S)-1-[[(2R)-2-hydroxy-3-[(4-phenoxyphenyl)sulfonylamino]propyl]amino]-4-methyl-1-oxo-pentan-2-yl]pyridine-4-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NC(C(=O)NCC(O)CNS(=O)(=O)c2ccc(Oc1ccccc1)cc2)CC(C)C)c3ccncc3 |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)C[C@H](NC(=O)c1ccncc1)C(=O)NC[C@@H](O)CN[S](=O)(=O)c2ccc(Oc3ccccc3)cc2 |
| SMILES | CACTVS | 3.341 | CC(C)C[CH](NC(=O)c1ccncc1)C(=O)NC[CH](O)CN[S](=O)(=O)c2ccc(Oc3ccccc3)cc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)C[C@@H](C(=O)NC[C@H](CNS(=O)(=O)c1ccc(cc1)Oc2ccccc2)O)NC(=O)c3ccncc3 |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)CC(C(=O)NCC(CNS(=O)(=O)c1ccc(cc1)Oc2ccccc2)O)NC(=O)c3ccncc3 |
| InChI | InChI | 1.03 | InChI=1S/C27H32N4O6S/c1-19(2)16-25(31-26(33)20-12-14-28-15-13-20)27(34)29-17-21(32)18-30-38(35,36)24-10-8-23(9-11-24)37-22-6-4-3-5-7-22/h3-15,19,21,25,30,32H,16-18H2,1-2H3,(H,29,34)(H,31,33)/t21-,25+/m1/s1 |
| InChIKey | InChI | 1.03 | RNXGMLBGKGGGPZ-BWKNWUBXSA-N |
