8I0
概要
| 表記: | (1R,2S,5S)-N-{(2S,3R)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide |
| 組成式: | C34 H52 N6 O6 |
| 電荷: | 0 |
| 化学式量: | 640.813 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 | (1R,2S,5S)-N-{(2S,3R)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide |
| OpenEye OEToolkits | 2.0.7 | (1~{R},2~{S},5~{S})-3-[(2~{S})-2-(~{tert}-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-6,6-dimethyl-~{N}-[(2~{S},3~{R})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide |
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 | CC1(C)C2C(C(=O)NC(CC3CCNC3=O)C(O)C(=O)NCc3ccccc3)N(CC21)C(=O)C(NC(=O)NC(C)(C)C)C(C)(C)C |
| InChI | InChI | 1.03 | InChI=1S/C34H52N6O6/c1-32(2,3)26(38-31(46)39-33(4,5)6)30(45)40-18-21-23(34(21,7)8)24(40)28(43)37-22(16-20-14-15-35-27(20)42)25(41)29(44)36-17-19-12-10-9-11-13-19/h9-13,20-26,41H,14-18H2,1-8H3,(H,35,42)(H,36,44)(H,37,43)(H2,38,39,46)/t20-,21-,22-,23-,24-,25+,26+/m0/s1 |
| InChIKey | InChI | 1.03 | WFDSDFTYLISRSE-ADSPCUKESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)C(=O)NCc4ccccc4)C2(C)C)C(C)(C)C |
| SMILES | CACTVS | 3.385 | CC(C)(C)NC(=O)N[CH](C(=O)N1C[CH]2[CH]([CH]1C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)C(=O)NCc4ccccc4)C2(C)C)C(C)(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)NC(C)(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](C(=O)NCc4ccccc4)O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)NC(C)(C)C)C(=O)NC(CC3CCNC3=O)C(C(=O)NCc4ccccc4)O)C |
