HI1
概要
| 表記: | METHYL [(1S)-1-({2-[(4R)-4-BENZYL-4-HYDROXY-5-{[(1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL]AMINO}-5-OXOPENTYL]-2-(4-BROMOBENZYL)HYDRAZINO}CARBONYL)-2,2-DIMETHYLPROPYL]CARBAMATE |
| 組成式: | C36 H45 Br N4 O6 |
| 電荷: | 0 |
| 化学式量: | 709.67 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 | methyl [(1S)-1-({2-[(4R)-4-benzyl-4-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}-5-oxopentyl]-2-(4-bromobenzyl)hydrazino}carbonyl)-2,2-dimethylpropyl]carbamate (non-preferred name) |
| OpenEye OEToolkits | 1.5.0 | methyl N-[(2S)-1-[2-[(4-bromophenyl)methyl]-2-[(4R)-4-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-4-(phenylmethyl)pentyl]hydrazinyl]-3,3-dimethyl-1-oxo-butan-2-yl]carbamate |
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 | Brc1ccc(cc1)CN(NC(=O)C(NC(=O)OC)C(C)(C)C)CCCC(O)(C(=O)NC3c2ccccc2CC3O)Cc4ccccc4 |
| SMILES_CANONICAL | CACTVS | 3.341 | COC(=O)N[C@H](C(=O)NN(CCC[C@@](O)(Cc1ccccc1)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)Cc4ccc(Br)cc4)C(C)(C)C |
| SMILES | CACTVS | 3.341 | COC(=O)N[CH](C(=O)NN(CCC[C](O)(Cc1ccccc1)C(=O)N[CH]2[CH](O)Cc3ccccc23)Cc4ccc(Br)cc4)C(C)(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)(C)[C@@H](C(=O)N[N@](CCC[C@@](Cc1ccccc1)(C(=O)N[C@H]2c3ccccc3C[C@H]2O)O)Cc4ccc(cc4)Br)NC(=O)OC |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)(C)C(C(=O)NN(CCCC(Cc1ccccc1)(C(=O)NC2c3ccccc3CC2O)O)Cc4ccc(cc4)Br)NC(=O)OC |
| InChI | InChI | 1.03 | InChI=1S/C36H45BrN4O6/c1-35(2,3)31(39-34(45)47-4)32(43)40-41(23-25-15-17-27(37)18-16-25)20-10-19-36(46,22-24-11-6-5-7-12-24)33(44)38-30-28-14-9-8-13-26(28)21-29(30)42/h5-9,11-18,29-31,42,46H,10,19-23H2,1-4H3,(H,38,44)(H,39,45)(H,40,43)/t29-,30+,31-,36-/m1/s1 |
| InChIKey | InChI | 1.03 | BUXZHPPMFKNUOP-LCNNHFSHSA-N |
