HHE
概要
| 表記: | (2R,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-2-ethyl-4-hydroxy-N-[(1R,2S,3S,5S,7S)-5-hydroxytricyclo[3.3.1.1~3,7~]dec-2-yl]hexanamide |
| 組成式: | C30 H45 Cl N4 O4 |
| 電荷: | 0 |
| 化学式量: | 561.156 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 | (2R,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-2-ethyl-4-hydroxy-N-[(1R,2S,3S,5S,7S)-5-hydroxytricyclo[3.3.1.1~3,7~]dec-2-yl]hexanamide (non-preferred name) |
| OpenEye OEToolkits | 1.7.6 | (2R,4S,5S)-5-azanyl-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxidanylidene-piperazin-1-yl]-2-ethyl-4-oxidanyl-N-[(1S,3R)-5-oxidanyl-2-adamantyl]hexanamide |
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 | O=C(NC3C2CC1CC3CC(O)(C1)C2)C(CC)CC(O)C(N)CN4C(CN(C(=O)C4)c5ccccc5Cl)(C)C |
| InChI | InChI | 1.03 | InChI=1S/C30H45ClN4O4/c1-4-19(28(38)33-27-20-9-18-10-21(27)14-30(39,12-18)13-20)11-25(36)23(32)15-34-16-26(37)35(17-29(34,2)3)24-8-6-5-7-22(24)31/h5-8,18-21,23,25,27,36,39H,4,9-17,32H2,1-3H3,(H,33,38)/t18-,19-,20-,21+,23+,25+,27-,30-/m1/s1 |
| InChIKey | InChI | 1.03 | MGQQKSSUXHKDSK-PTMRNKDMSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(CC1(C)C)c2ccccc2Cl)C(=O)NC3[C@@H]4CC5C[C@H]3CC(O)(C5)C4 |
| SMILES | CACTVS | 3.370 | CC[CH](C[CH](O)[CH](N)CN1CC(=O)N(CC1(C)C)c2ccccc2Cl)C(=O)NC3[CH]4CC5C[CH]3CC(O)(C5)C4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC[C@H](C[C@@H]([C@H](CN1CC(=O)N(CC1(C)C)c2ccccc2Cl)N)O)C(=O)NC3[C@@H]4CC5C[C@H]3CC(C4)(C5)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC(CC(C(CN1CC(=O)N(CC1(C)C)c2ccccc2Cl)N)O)C(=O)NC3C4CC5CC3CC(C5)(C4)O |
