8BG
概要
| 表記: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2S)-1-(1-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}cyclopropyl)-1-hydroxy-3-phenylpropan-2-yl]carbamate |
| 組成式: | C29 H39 N3 O7 S |
| 電荷: | 0 |
| 化学式量: | 573.701 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 | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2S)-1-(1-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}cyclopropyl)-1-hydroxy-3-phenylpropan-2-yl]carbamate |
| OpenEye OEToolkits | 2.0.6 | [(3~{a}~{S},4~{R},6~{a}~{R})-2,3,3~{a},4,5,6~{a}-hexahydrofuro[2,3-b]furan-4-yl] ~{N}-[(1~{S},2~{S})-1-[1-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]cyclopropyl]-1-oxidanyl-3-phenyl-propan-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 | 12.01 | c5c(S(N(C1(CC1)C(C(NC(OC2COC3C2CCO3)=O)Cc4ccccc4)O)CC(C)C)(=O)=O)ccc(c5)N |
| InChI | InChI | 1.03 | InChI=1S/C29H39N3O7S/c1-19(2)17-32(40(35,36)22-10-8-21(30)9-11-22)29(13-14-29)26(33)24(16-20-6-4-3-5-7-20)31-28(34)39-25-18-38-27-23(25)12-15-37-27/h3-11,19,23-27,33H,12-18,30H2,1-2H3,(H,31,34)/t23-,24-,25-,26-,27+/m0/s1 |
| InChIKey | InChI | 1.03 | WFENPWNMNFDXOO-JSLVBRCRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)CN(C1(CC1)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34)[S](=O)(=O)c5ccc(N)cc5 |
| SMILES | CACTVS | 3.385 | CC(C)CN(C1(CC1)[CH](O)[CH](Cc2ccccc2)NC(=O)O[CH]3CO[CH]4OCC[CH]34)[S](=O)(=O)c5ccc(N)cc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)CN(C1(CC1)[C@H]([C@H](Cc2ccccc2)NC(=O)O[C@H]3CO[C@@H]4[C@H]3CCO4)O)S(=O)(=O)c5ccc(cc5)N |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)CN(C1(CC1)C(C(Cc2ccccc2)NC(=O)OC3COC4C3CCO4)O)S(=O)(=O)c5ccc(cc5)N |
