BZ7
概要
| 表記: | N~1~-{2-[([1,1'-biphenyl]-3-carbonyl)amino]ethyl}-N~4~-tert-butyl-N~2~-(3-phenylpropanoyl)-L-aspartamide |
| 別名: | PKS21004 |
| 組成式: | C32 H38 N4 O4 |
| 電荷: | 0 |
| 化学式量: | 542.669 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 | N~1~-{2-[([1,1'-biphenyl]-3-carbonyl)amino]ethyl}-N~4~-tert-butyl-N~2~-(3-phenylpropanoyl)-L-aspartamide |
| OpenEye OEToolkits | 2.0.6 | (2~{S})-~{N}'-~{tert}-butyl-~{N}-[2-[(3-phenylphenyl)carbonylamino]ethyl]-2-(3-phenylpropanoylamino)butanediamide |
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 | N(C(CC(NC(C)(C)C)=O)C(=O)NCCNC(=O)c1cccc(c1)c2ccccc2)C(CCc3ccccc3)=O |
| InChI | InChI | 1.03 | InChI=1S/C32H38N4O4/c1-32(2,3)36-29(38)22-27(35-28(37)18-17-23-11-6-4-7-12-23)31(40)34-20-19-33-30(39)26-16-10-15-25(21-26)24-13-8-5-9-14-24/h4-16,21,27H,17-20,22H2,1-3H3,(H,33,39)(H,34,40)(H,35,37)(H,36,38)/t27-/m0/s1 |
| InChIKey | InChI | 1.03 | ZMFRLEFFYGXGES-MHZLTWQESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)NC(=O)C[C@H](NC(=O)CCc1ccccc1)C(=O)NCCNC(=O)c2cccc(c2)c3ccccc3 |
| SMILES | CACTVS | 3.385 | CC(C)(C)NC(=O)C[CH](NC(=O)CCc1ccccc1)C(=O)NCCNC(=O)c2cccc(c2)c3ccccc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)(C)NC(=O)C[C@@H](C(=O)NCCNC(=O)c1cccc(c1)c2ccccc2)NC(=O)CCc3ccccc3 |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)(C)NC(=O)CC(C(=O)NCCNC(=O)c1cccc(c1)c2ccccc2)NC(=O)CCc3ccccc3 |
