876
Summary
| Name: | N-ACETYL-N-[1-(1,1'-BIPHENYL-4-YLMETHYL)-2-OXOAZEPAN-3-YL]-3,4-DIPHOSPHONOPHENYLALANINAMIDE |
| Synonyms: | RU83876 |
| Formula: | C30 H35 N3 O9 P2 |
| Formal charge: | 0 |
| Formula weight: | 643.561 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]-3,4-diphosphono-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]-2-phosphono-phenyl]phosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(O)(O)c1ccc(cc1P(=O)(O)O)CC(NC(=O)C)C(=O)NC4C(=O)N(Cc3ccc(c2ccccc2)cc3)CCCC4 |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(=O)N[C@@H](Cc1ccc(c(c1)[P](O)(O)=O)[P](O)(O)=O)C(=O)N[C@H]2CCCCN(Cc3ccc(cc3)c4ccccc4)C2=O |
| SMILES | CACTVS | 3.341 | CC(=O)N[CH](Cc1ccc(c(c1)[P](O)(O)=O)[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(c(c1)P(=O)(O)O)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(c(c1)P(=O)(O)O)P(=O)(O)O)C(=O)NC2CCCCN(C2=O)Cc3ccc(cc3)c4ccccc4 |
| InChI | InChI | 1.03 | InChI=1S/C30H35N3O9P2/c1-20(34)31-26(17-22-12-15-27(43(37,38)39)28(18-22)44(40,41)42)29(35)32-25-9-5-6-16-33(30(25)36)19-21-10-13-24(14-11-21)23-7-3-2-4-8-23/h2-4,7-8,10-15,18,25-26H,5-6,9,16-17,19H2,1H3,(H,31,34)(H,32,35)(H2,37,38,39)(H2,40,41,42)/t25-,26-/m0/s1 |
| InChIKey | InChI | 1.03 | WCMLXBUNHNAMNH-UIOOFZCWSA-N |
