822
Summary
| Name: | N-ACETYL-N-[1-(1,1'-BIPHENYL-4-YLMETHYL)-2-OXOAZEPAN-3-YL]-4-[DIFLUORO(PHOSPHONO)METHYL]PHENYLALANINAMIDE |
| Synonyms: | RU82209 |
| Formula: | C31 H34 F2 N3 O6 P |
| Formal charge: | 0 |
| Formula weight: | 613.589 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | Nalpha-acetyl-N-[(3S)-1-(biphenyl-4-ylmethyl)-2-oxoazepan-3-yl]-4-[difluoro(phosphono)methyl]-L-phenylalaninamide |
| OpenEye OEToolkits | 1.5.0 | [[4-[(2S)-2-acetamido-3-oxo-3-[[(3S)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]amino]propyl]phenyl]-difluoro-methyl]phosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | FC(F)(c1ccc(cc1)CC(NC(=O)C)C(=O)NC4C(=O)N(Cc3ccc(c2ccccc2)cc3)CCCC4)P(=O)(O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(=O)N[C@@H](Cc1ccc(cc1)C(F)(F)[P](O)(O)=O)C(=O)N[C@H]2CCCCN(Cc3ccc(cc3)c4ccccc4)C2=O |
| SMILES | CACTVS | 3.341 | CC(=O)N[CH](Cc1ccc(cc1)C(F)(F)[P](O)(O)=O)C(=O)N[CH]2CCCCN(Cc3ccc(cc3)c4ccccc4)C2=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(=O)N[C@@H](Cc1ccc(cc1)C(F)(F)P(=O)(O)O)C(=O)N[C@H]2CCCCN(C2=O)Cc3ccc(cc3)c4ccccc4 |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(=O)NC(Cc1ccc(cc1)C(F)(F)P(=O)(O)O)C(=O)NC2CCCCN(C2=O)Cc3ccc(cc3)c4ccccc4 |
| InChI | InChI | 1.03 | InChI=1S/C31H34F2N3O6P/c1-21(37)34-28(19-22-12-16-26(17-13-22)31(32,33)43(40,41)42)29(38)35-27-9-5-6-18-36(30(27)39)20-23-10-14-25(15-11-23)24-7-3-2-4-8-24/h2-4,7-8,10-17,27-28H,5-6,9,18-20H2,1H3,(H,34,37)(H,35,38)(H2,40,41,42)/t27-,28-/m0/s1 |
| InChIKey | InChI | 1.03 | LVZDQVATAQEMCX-NSOVKSMOSA-N |
