VG0
概要
| 表記: | N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(1,1,5-trimethylhexyl)amino]propyl}-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide |
| 組成式: | C32 H48 N4 O3 |
| 電荷: | 0 |
| 化学式量: | 536.749 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-{(1S,2R)-1-benzyl-2-hydroxy-3-[(1,1,5-trimethylhexyl)amino]propyl}-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide |
| OpenEye OEToolkits | 1.5.0 | N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenyl-butan-2-yl]-3-ethylamino-5-(2-oxopyrrolidin-1-yl)benzamide |
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(NC(Cc1ccccc1)C(O)CNC(C)(C)CCCC(C)C)c2cc(cc(c2)N3C(=O)CCC3)NCC |
| SMILES_CANONICAL | CACTVS | 3.341 | CCNc1cc(cc(c1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)CCCC(C)C)N3CCCC3=O |
| SMILES | CACTVS | 3.341 | CCNc1cc(cc(c1)C(=O)N[CH](Cc2ccccc2)[CH](O)CNC(C)(C)CCCC(C)C)N3CCCC3=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCNc1cc(cc(c1)N2CCCC2=O)C(=O)N[C@@H](Cc3ccccc3)[C@@H](CNC(C)(C)CCCC(C)C)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCNc1cc(cc(c1)N2CCCC2=O)C(=O)NC(Cc3ccccc3)C(CNC(C)(C)CCCC(C)C)O |
| InChI | InChI | 1.03 | InChI=1S/C32H48N4O3/c1-6-33-26-19-25(20-27(21-26)36-17-11-15-30(36)38)31(39)35-28(18-24-13-8-7-9-14-24)29(37)22-34-32(4,5)16-10-12-23(2)3/h7-9,13-14,19-21,23,28-29,33-34,37H,6,10-12,15-18,22H2,1-5H3,(H,35,39)/t28-,29+/m0/s1 |
| InChIKey | InChI | 1.03 | BNTVCVCCNARYIP-URLMMPGGSA-N |
