PP6
Summary
| Name: | METHYL[CYCLO-7[(2R)-((N-VALYL)AMINO)-2-(HYDROXYL-(1S)-1-METHYLOXYCARBONYL-2-PHENYLETHOXY)PHOSPHINYLOXY-ETHYL]-1-NAPHTHALENEACETAMIDE] |
| Formula: | C29 H32 N2 O7 P |
| Formal charge: | -1 |
| Formula weight: | 551.547 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (1S)-1-benzyl-2-methoxy-2-oxoethyl [(4S,7R)-4-(1-methylethyl)-2,5-dioxo-1,2,3,4,5,6,7,8-octahydro-9,11-etheno-3,6-benzodiazacyclododecin-7-yl]phosphonate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(OC)C(OP([O-])(=O)C3NC(=O)C(NC(=O)Cc1c2c(ccc1)ccc(c2)C3)C(C)C)Cc4ccccc4 |
| SMILES_CANONICAL | CACTVS | 3.341 | COC(=O)[C@H](Cc1ccccc1)O[P]([O-])(=O)[C@@H]2Cc3ccc4cccc(CC(=O)N[C@@H](C(C)C)C(=O)N2)c4c3 |
| SMILES | CACTVS | 3.341 | COC(=O)[CH](Cc1ccccc1)O[P]([O-])(=O)[CH]2Cc3ccc4cccc(CC(=O)N[CH](C(C)C)C(=O)N2)c4c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)[C@H]1C(=O)N[C@@H](Cc2ccc3cccc(c3c2)CC(=O)N1)[P@@](=O)([O-])O[C@@H](Cc4ccccc4)C(=O)OC |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)C1C(=O)NC(Cc2ccc3cccc(c3c2)CC(=O)N1)P(=O)([O-])OC(Cc4ccccc4)C(=O)OC |
| InChI | InChI | 1.03 | InChI=1S/C29H33N2O7P/c1-18(2)27-28(33)31-26(39(35,36)38-24(29(34)37-3)15-19-8-5-4-6-9-19)16-20-12-13-21-10-7-11-22(23(21)14-20)17-25(32)30-27/h4-14,18,24,26-27H,15-17H2,1-3H3,(H,30,32)(H,31,33)(H,35,36)/p-1/t24-,26+,27-/m0/s1 |
| InChIKey | InChI | 1.03 | BJANYCOFDSBOJK-OIKPOIBNSA-M |
