Q70
概要
| 表記: | (2S,3R)-N'-[(3S)-1-methyl-2-oxidanylidene-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2,3-bis[3,3,3-tris(fluoranyl)propyl]butanediamide |
| 組成式: | C26 H26 F6 N4 O3 |
| 電荷: | 0 |
| 化学式量: | 556.5 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},3~{R})-~{N}'-[(3~{S})-1-methyl-2-oxidanylidene-5-phenyl-3~{H}-1,4-benzodiazepin-3-yl]-2,3-bis[3,3,3-tris(fluoranyl)propyl]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 |
| InChI | InChI | 1.06 | InChI=1S/C26H26F6N4O3/c1-36-19-10-6-5-9-18(19)20(15-7-3-2-4-8-15)34-22(24(36)39)35-23(38)17(12-14-26(30,31)32)16(21(33)37)11-13-25(27,28)29/h2-10,16-17,22H,11-14H2,1H3,(H2,33,37)(H,35,38)/t16-,17+,22+/m0/s1 |
| InChIKey | InChI | 1.06 | AYOUDDAETNMCBW-GSHUGGBRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1C(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@H](CCC(F)(F)F)C(N)=O)N=C(c2ccccc2)c3ccccc13 |
| SMILES | CACTVS | 3.385 | CN1C(=O)[CH](NC(=O)[CH](CCC(F)(F)F)[CH](CCC(F)(F)F)C(N)=O)N=C(c2ccccc2)c3ccccc13 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN1c2ccccc2C(=N[C@@H](C1=O)NC(=O)[C@H](CCC(F)(F)F)[C@H](CCC(F)(F)F)C(=O)N)c3ccccc3 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN1c2ccccc2C(=NC(C1=O)NC(=O)C(CCC(F)(F)F)C(CCC(F)(F)F)C(=O)N)c3ccccc3 |
