IPY
概要
| 表記: | IMIDAZOLE-PYRROLE POLYAMIDE |
| 別名: | IMIDAZOLE-PYRROLE-PYRROLE-PYRROLE-BETA ALANINE-DIMETHYLAMINO PROPYLAMIDE |
| 組成式: | C31 H42 N11 O5 |
| 電荷: | 1 |
| 化学式量: | 648.736 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 | N,N-dimethyl-3-({N-[(1-methyl-4-{[(1-methyl-4-{[(1-methyl-4-{[(1-methyl-1H-imidazol-2-yl)carbonyl]amino}-1H-pyrrol-2-yl)carbonyl]amino}-1H-pyrrol-2-yl)carbonyl]amino}-1H-pyrrol-2-yl)carbonyl]-beta-alanyl}amino)propan-1-aminium |
| OpenEye OEToolkits | 1.5.0 | dimethyl-[3-[3-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazol-2-yl)carbonylamino]pyrrol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]propanoylamino]propyl]azanium |
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=C(Nc3cc(C(=O)Nc2cc(C(=O)Nc1cc(C(=O)NCCC(=O)NCCC[NH+](C)C)n(c1)C)n(c2)C)n(c3)C)c4nccn4C |
| SMILES_CANONICAL | CACTVS | 3.341 | Cn1ccnc1C(=O)Nc2cn(C)c(c2)C(=O)Nc3cn(C)c(c3)C(=O)Nc4cn(C)c(c4)C(=O)NCCC(=O)NCCC[NH+](C)C |
| SMILES | CACTVS | 3.341 | Cn1ccnc1C(=O)Nc2cn(C)c(c2)C(=O)Nc3cn(C)c(c3)C(=O)Nc4cn(C)c(c4)C(=O)NCCC(=O)NCCC[NH+](C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cn1ccnc1C(=O)Nc2cc(n(c2)C)C(=O)Nc3cc(n(c3)C)C(=O)Nc4cc(n(c4)C)C(=O)NCCC(=O)NCCC[NH+](C)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cn1ccnc1C(=O)Nc2cc(n(c2)C)C(=O)Nc3cc(n(c3)C)C(=O)Nc4cc(n(c4)C)C(=O)NCCC(=O)NCCC[NH+](C)C |
| InChI | InChI | 1.03 | InChI=1S/C31H41N11O5/c1-38(2)12-7-9-32-26(43)8-10-34-28(44)23-14-20(17-40(23)4)35-29(45)24-15-21(18-41(24)5)36-30(46)25-16-22(19-42(25)6)37-31(47)27-33-11-13-39(27)3/h11,13-19H,7-10,12H2,1-6H3,(H,32,43)(H,34,44)(H,35,45)(H,36,46)(H,37,47)/p+1 |
| InChIKey | InChI | 1.03 | NCFLEKZHRQALKT-UHFFFAOYSA-O |
