8VM
概要
| 表記: | 5-(3-{4-[(2S)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl}pentan-3-yl)-3-methyl-N-(1H-tetrazol-5-yl)thiophene-2-carboxamide |
| 組成式: | C25 H35 N5 O3 S |
| 電荷: | 0 |
| 化学式量: | 485.642 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 | 5-(3-{4-[(2S)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl}pentan-3-yl)-3-methyl-N-(1H-tetrazol-5-yl)thiophene-2-carboxamide |
| OpenEye OEToolkits | 2.0.6 | 5-[3-[4-[(2~{S})-3,3-dimethyl-2-oxidanyl-butoxy]-3-methyl-phenyl]pentan-3-yl]-3-methyl-~{N}-(1~{H}-1,2,3,4-tetrazol-5-yl)thiophene-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 | C(c2c(cc(C(c1ccc(c(c1)C)OCC(C(C)(C)C)O)(CC)CC)s2)C)(Nc3nnnn3)=O |
| InChI | InChI | 1.03 | InChI=1S/C25H35N5O3S/c1-8-25(9-2,17-10-11-18(15(3)12-17)33-14-19(31)24(5,6)7)20-13-16(4)21(34-20)22(32)26-23-27-29-30-28-23/h10-13,19,31H,8-9,14H2,1-7H3,(H2,26,27,28,29,30,32)/t19-/m1/s1 |
| InChIKey | InChI | 1.03 | XZOVDHKWBOZRPS-LJQANCHMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC(CC)(c1sc(c(C)c1)C(=O)Nc2[nH]nnn2)c3ccc(OC[C@@H](O)C(C)(C)C)c(C)c3 |
| SMILES | CACTVS | 3.385 | CCC(CC)(c1sc(c(C)c1)C(=O)Nc2[nH]nnn2)c3ccc(OC[CH](O)C(C)(C)C)c(C)c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCC(CC)(c1ccc(c(c1)C)OC[C@H](C(C)(C)C)O)c2cc(c(s2)C(=O)Nc3[nH]nnn3)C |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCC(CC)(c1ccc(c(c1)C)OCC(C(C)(C)C)O)c2cc(c(s2)C(=O)Nc3[nH]nnn3)C |
