91Z
概要
| 表記: | (1R,2S,5S)-N-{(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-6,6-dimethyl-3-[N-(2,4,6-trifluorophenyl)glycyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide |
| 組成式: | C24 H30 F3 N5 O5 |
| 電荷: | 0 |
| 化学式量: | 525.521 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-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-6,6-dimethyl-3-[N-(2,4,6-trifluorophenyl)glycyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide |
| OpenEye OEToolkits | 2.0.7 | (1~{R},2~{S},5~{S})-~{N}-[(2~{S},3~{R})-4-azanyl-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]-6,6-dimethyl-3-[2-[[2,4,6-tris(fluoranyl)phenyl]amino]ethanoyl]-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(N)=O)N(CC21)C(=O)CNc1c(F)cc(F)cc1F |
| InChI | InChI | 1.03 | InChI=1S/C24H30F3N5O5/c1-24(2)12-9-32(16(33)8-30-18-13(26)6-11(25)7-14(18)27)19(17(12)24)23(37)31-15(20(34)21(28)35)5-10-3-4-29-22(10)36/h6-7,10,12,15,17,19-20,30,34H,3-5,8-9H2,1-2H3,(H2,28,35)(H,29,36)(H,31,37)/t10-,12-,15-,17-,19-,20+/m0/s1 |
| InChIKey | InChI | 1.03 | YNUIIZLFVOREIR-NZIQIWATSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1(C)[C@H]2CN([C@@H]([C@@H]12)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)C(N)=O)C(=O)CNc4c(F)cc(F)cc4F |
| SMILES | CACTVS | 3.385 | CC1(C)[CH]2CN([CH]([CH]12)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)C(N)=O)C(=O)CNc4c(F)cc(F)cc4F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)CNc3c(cc(cc3F)F)F)C(=O)N[C@@H](C[C@@H]4CCNC4=O)[C@H](C(=O)N)O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1(C2C1C(N(C2)C(=O)CNc3c(cc(cc3F)F)F)C(=O)NC(CC4CCNC4=O)C(C(=O)N)O)C |
