VZT
概要
| 表記: | bis(4-fluorophenyl)methyl (1R,2S,5R)-2-({(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate |
| 組成式: | C29 H33 F2 N3 O5 |
| 電荷: | 0 |
| 化学式量: | 541.586 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 | bis(4-fluorophenyl)methyl (1R,2S,5R)-2-({(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate |
| OpenEye OEToolkits | 2.0.7 | bis(4-fluorophenyl)methyl (1~{R},2~{S},5~{S})-6,6-dimethyl-2-[[(2~{S})-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate |
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=C1NCCC1CC(CO)NC(=O)C1C2C(CN1C(=O)OC(c1ccc(F)cc1)c1ccc(F)cc1)C2(C)C |
| InChI | InChI | 1.06 | InChI=1S/C29H33F2N3O5/c1-29(2)22-14-34(24(23(22)29)27(37)33-21(15-35)13-18-11-12-32-26(18)36)28(38)39-25(16-3-7-19(30)8-4-16)17-5-9-20(31)10-6-17/h3-10,18,21-25,35H,11-15H2,1-2H3,(H,32,36)(H,33,37)/t18-,21+,22-,23-,24-/m0/s1 |
| InChIKey | InChI | 1.06 | VEVIPXKCWNADLF-GXWFBMCDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1(C)[C@H]2CN([C@@H]([C@@H]12)C(=O)N[C@H](CO)C[C@@H]3CCNC3=O)C(=O)OC(c4ccc(F)cc4)c5ccc(F)cc5 |
| SMILES | CACTVS | 3.385 | CC1(C)[CH]2CN([CH]([CH]12)C(=O)N[CH](CO)C[CH]3CCNC3=O)C(=O)OC(c4ccc(F)cc4)c5ccc(F)cc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)OC(c3ccc(cc3)F)c4ccc(cc4)F)C(=O)N[C@@H](C[C@@H]5CCNC5=O)CO)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1(C2C1C(N(C2)C(=O)OC(c3ccc(cc3)F)c4ccc(cc4)F)C(=O)NC(CC5CCNC5=O)CO)C |
