600
概要
| 表記: | 6-[4-((2S)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-3-{4-[DIFLUORO(PHOSPHONO)METHYL]PHENYL}-2-PHENYLPROPYL)PHENYL]-2-[(1S)-1-METHOXY-3-METHYLBUTYL]QUINOLIN-8-YLPHOSPHONIC ACID |
| 組成式: | C43 H42 F2 N4 O7 P2 |
| 電荷: | 0 |
| 化学式量: | 826.761 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 10.04 | (6-{4-[(2R)-2-(1H-benzotriazol-1-yl)-3-{4-[difluoro(phosphono)methyl]phenyl}-2-phenylpropyl]phenyl}-2-[(1S)-1-methoxy-3-methylbutyl]quinolin-8-yl)phosphonic acid |
| OpenEye OEToolkits | 1.5.0 | [[4-[(2R)-2-(benzotriazol-1-yl)-3-[4-[2-[(1S)-1-methoxy-3-methyl-butyl]-8-phosphono-quinolin-6-yl]phenyl]-2-phenyl-propyl]phenyl]-difluoro-methyl]phosphonic acid |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 10.04 | O=P(O)(O)c1c7nc(ccc7cc(c1)c2ccc(cc2)CC(c3ccccc3)(n5nnc4ccccc45)Cc6ccc(cc6)C(F)(F)P(=O)(O)O)C(OC)CC(C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CO[C@@H](CC(C)C)c1ccc2cc(cc(c2n1)[P](O)(O)=O)c3ccc(C[C@](Cc4ccc(cc4)C(F)(F)[P](O)(O)=O)(n5nnc6ccccc56)c7ccccc7)cc3 |
| SMILES | CACTVS | 3.341 | CO[CH](CC(C)C)c1ccc2cc(cc(c2n1)[P](O)(O)=O)c3ccc(C[C](Cc4ccc(cc4)C(F)(F)[P](O)(O)=O)(n5nnc6ccccc56)c7ccccc7)cc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)C[C@@H](c1ccc2cc(cc(c2n1)P(=O)(O)O)c3ccc(cc3)C[C@@](Cc4ccc(cc4)C(F)(F)P(=O)(O)O)(c5ccccc5)n6c7ccccc7nn6)OC |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)CC(c1ccc2cc(cc(c2n1)P(=O)(O)O)c3ccc(cc3)CC(Cc4ccc(cc4)C(F)(F)P(=O)(O)O)(c5ccccc5)n6c7ccccc7nn6)OC |
| InChI | InChI | 1.03 | InChI=1S/C43H42F2N4O7P2/c1-28(2)23-39(56-3)37-22-19-32-24-33(25-40(41(32)46-37)57(50,51)52)31-17-13-29(14-18-31)26-42(34-9-5-4-6-10-34,49-38-12-8-7-11-36(38)47-48-49)27-30-15-20-35(21-16-30)43(44,45)58(53,54)55/h4-22,24-25,28,39H,23,26-27H2,1-3H3,(H2,50,51,52)(H2,53,54,55)/t39-,42+/m0/s1 |
| InChIKey | InChI | 1.03 | USHZWXCUJLENMD-KWLHKINFSA-N |
