LTW
概要
表記: | ~{N}-[3-[[5-ethanoyl-2-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]phenyl]carbamoyl]-5-(1-methylpyrazol-3-yl)phenyl]furan-2-carboxamide |
組成式: | C31 H31 N5 O6 |
電荷: | 0 |
化学式量: | 569.608 Da |
分子種別: | NON-POLYMER |
化合物名
プログラム | バージョン | 表記 |
OpenEye OEToolkits | 2.0.7 | ~{N}-[3-[[5-ethanoyl-2-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]phenyl]carbamoyl]-5-(1-methylpyrazol-3-yl)phenyl]furan-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 |
InChI | InChI | 1.03 | InChI=1S/C31H31N5O6/c1-20(37)21-5-6-27(42-11-9-36-16-31(17-36)18-40-19-31)26(15-21)33-29(38)23-12-22(25-7-8-35(2)34-25)13-24(14-23)32-30(39)28-4-3-10-41-28/h3-8,10,12-15H,9,11,16-19H2,1-2H3,(H,32,39)(H,33,38) |
InChIKey | InChI | 1.03 | VJMNNCAJWFIBNF-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cn1ccc(n1)c2cc(NC(=O)c3occc3)cc(c2)C(=O)Nc4cc(ccc4OCCN5CC6(COC6)C5)C(C)=O |
SMILES | CACTVS | 3.385 | Cn1ccc(n1)c2cc(NC(=O)c3occc3)cc(c2)C(=O)Nc4cc(ccc4OCCN5CC6(COC6)C5)C(C)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(=O)c1ccc(c(c1)NC(=O)c2cc(cc(c2)NC(=O)c3ccco3)c4ccn(n4)C)OCCN5CC6(C5)COC6 |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(=O)c1ccc(c(c1)NC(=O)c2cc(cc(c2)NC(=O)c3ccco3)c4ccn(n4)C)OCCN5CC6(C5)COC6 |