7TF
概要
| 表記: | (2R,4R)-1-cyclopropylcarbonyl-4-[[(2S,4S)-4-fluoranylpyrrolidin-2-yl]carbonylamino]-N-[[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]methyl]pyrrolidine-2-carboxamide |
| 組成式: | C34 H40 F N5 O4 |
| 電荷: | 0 |
| 化学式量: | 601.711 Da |
| 分子種別: | non-polymer |
化合物名
| プログラム | バージョン | 表記 |
| OpenEye OEToolkits | 2.0.7 | (2~{R},4~{R})-1-cyclopropylcarbonyl-4-[[(2~{S},4~{S})-4-fluoranylpyrrolidin-2-yl]carbonylamino]-~{N}-[[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]methyl]pyrrolidine-2-carboxamide |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| InChI | InChI | 1.03 | InChI=1S/C34H40FN5O4/c35-28-17-30(36-20-28)32(41)38-29-18-31(40(22-29)34(43)27-11-12-27)33(42)37-19-25-7-3-23(4-8-25)1-2-24-5-9-26(10-6-24)21-39-13-15-44-16-14-39/h3-10,27-31,36H,11-22H2,(H,37,42)(H,38,41)/t28-,29+,30-,31+/m0/s1 |
| InChIKey | InChI | 1.03 | QHISDRDMHBJAEJ-XFBWMNOSSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | F[C@@H]1CN[C@@H](C1)C(=O)N[C@@H]2C[C@@H](N(C2)C(=O)C3CC3)C(=O)NCc4ccc(cc4)C#Cc5ccc(CN6CCOCC6)cc5 |
| SMILES | CACTVS | 3.385 | F[CH]1CN[CH](C1)C(=O)N[CH]2C[CH](N(C2)C(=O)C3CC3)C(=O)NCc4ccc(cc4)C#Cc5ccc(CN6CCOCC6)cc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1CNC(=O)[C@H]2C[C@H](CN2C(=O)C3CC3)NC(=O)[C@@H]4C[C@@H](CN4)F)C#Cc5ccc(cc5)CN6CCOCC6 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1CNC(=O)C2CC(CN2C(=O)C3CC3)NC(=O)C4CC(CN4)F)C#Cc5ccc(cc5)CN6CCOCC6 |
