98O
概要
| 表記: | (2S,4S)-N-((3R,5R)-5-((2-chloro-4-((4-(morpholinomethyl)phenyl)ethynyl)benzamido)methyl)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl)-4-fluoropyrrolidine-2-carboxamide |
| 別名: | (2S,4S)-N-[(3R,5R)-5-[[[2-chloranyl-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]carbonylamino]methyl]-1-cyclopropylcarbonyl-pyrrolidin-3-yl]-4-fluoranyl-pyrrolidine-2-carboxamide |
| 組成式: | C34 H39 Cl F N5 O4 |
| 電荷: | 0 |
| 化学式量: | 636.156 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~{S},4~{S})-~{N}-[(3~{R},5~{R})-5-[[[2-chloranyl-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]carbonylamino]methyl]-1-cyclopropylcarbonyl-pyrrolidin-3-yl]-4-fluoranyl-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 | 1.06 | InChI=1S/C34H39ClFN5O4/c35-30-15-23(4-1-22-2-5-24(6-3-22)20-40-11-13-45-14-12-40)7-10-29(30)32(42)38-19-28-17-27(21-41(28)34(44)25-8-9-25)39-33(43)31-16-26(36)18-37-31/h2-3,5-7,10,15,25-28,31,37H,8-9,11-14,16-21H2,(H,38,42)(H,39,43)/t26-,27+,28+,31-/m0/s1 |
| InChIKey | InChI | 1.06 | GIGCGLXLMRWTTB-INXMUBLWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | F[C@@H]1CN[C@@H](C1)C(=O)N[C@@H]2C[C@H](CNC(=O)c3ccc(cc3Cl)C#Cc4ccc(CN5CCOCC5)cc4)N(C2)C(=O)C6CC6 |
| SMILES | CACTVS | 3.385 | F[CH]1CN[CH](C1)C(=O)N[CH]2C[CH](CNC(=O)c3ccc(cc3Cl)C#Cc4ccc(CN5CCOCC5)cc4)N(C2)C(=O)C6CC6 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1CN2CCOCC2)C#Cc3ccc(c(c3)Cl)C(=O)NC[C@H]4C[C@H](CN4C(=O)C5CC5)NC(=O)[C@@H]6C[C@@H](CN6)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1CN2CCOCC2)C#Cc3ccc(c(c3)Cl)C(=O)NCC4CC(CN4C(=O)C5CC5)NC(=O)C6CC(CN6)F |
