O5F
概要
| 表記: | (2P)-2-(isoquinolin-4-yl)-1-[4-(methylamino)-4-oxobutyl]-N-[(1S)-1-(naphthalen-2-yl)ethyl]-1H-benzimidazole-7-carboxamide |
| 組成式: | C34 H31 N5 O2 |
| 電荷: | 0 |
| 化学式量: | 541.642 Da |
| 分子種別: | non-polymer |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | (2P)-2-(isoquinolin-4-yl)-1-[4-(methylamino)-4-oxobutyl]-N-[(1S)-1-(naphthalen-2-yl)ethyl]-1H-benzimidazole-7-carboxamide |
| OpenEye OEToolkits | 2.0.7 | 2-isoquinolin-4-yl-3-[4-(methylamino)-4-oxidanylidene-butyl]-~{N}-[(1~{S})-1-naphthalen-2-ylethyl]benzimidazole-4-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 |
| SMILES | ACDLabs | 12.01 | CC(NC(=O)c1cccc2nc(c3cncc4ccccc43)n(CCCC(=O)NC)c12)c1cc2ccccc2cc1 |
| InChI | InChI | 1.03 | InChI=1S/C34H31N5O2/c1-22(24-17-16-23-9-3-4-10-25(23)19-24)37-34(41)28-13-7-14-30-32(28)39(18-8-15-31(40)35-2)33(38-30)29-21-36-20-26-11-5-6-12-27(26)29/h3-7,9-14,16-17,19-22H,8,15,18H2,1-2H3,(H,35,40)(H,37,41)/t22-/m0/s1 |
| InChIKey | InChI | 1.03 | CTPLSMAVLSTZPJ-QFIPXVFZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNC(=O)CCCn1c(nc2cccc(C(=O)N[C@@H](C)c3ccc4ccccc4c3)c12)c5cncc6ccccc56 |
| SMILES | CACTVS | 3.385 | CNC(=O)CCCn1c(nc2cccc(C(=O)N[CH](C)c3ccc4ccccc4c3)c12)c5cncc6ccccc56 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H](c1ccc2ccccc2c1)NC(=O)c3cccc4c3n(c(n4)c5cncc6c5cccc6)CCCC(=O)NC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(c1ccc2ccccc2c1)NC(=O)c3cccc4c3n(c(n4)c5cncc6c5cccc6)CCCC(=O)NC |
