Structure details of probe A-192621 and control A-1806262
| A-192621 | A-1806262 | |
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| IUPAC name | 1-(2-(2,6-diethyl-phenylamino)-2-oxo-ethyl)-4-(7,9-dioxa-bicyclo[4.3.0]nona-1,3,5-trien-3-yl)-2-(4-propoxy-phenyl)-pyrrolidine-3-carboxylic acid | 1-(2-(2,6-diethyl-phenylamino)-2-oxo-ethyl)-4-(7,9-dioxa-bicyclo[4.3.0]nona-1,3,5-trien-3-yl)-2-(4-propoxy-phenyl)-pyrrolidine-3-carboxylic acid |
| Molecular weight | 558.3 g/mol | 558.3 g/mol |
| SMILES | CCCOc1ccc(cc1)[C@H]1[C@H](C(O)=O)[C@H](CN1CC(Nc1c(CC)cccc1CC)=O)c1ccc2c(c1)OCO2 | CCCOc1ccc(cc1)[C@@H]1[C@@H](C(O)=O)[C@@H](CN1CC(Nc1c(CC)cccc1CC)=O)c1ccc2c(c1)OCO2 |
| InChi | InChI=1S/C33H38N2O6/c1-4-16-39-25-13-10-23(11-14-25)32-30(33(37)38)26(24-12-15-27-28(17-24)41-20-40-27)18-35(32)19-29(36)34-31-21(5-2)8-7-9-22(31)6-3/h7-15,17,26,30,32H,4-6,16,18-20H2,1-3H3,(H,34,36)(H,37,38)/t26-,30-,32+/m1/s1 | InChI=1S/C33H38N2O6/c1-4-16-39-25-13-10-23(11-14-25)32-30(33(37)38)26(24-12-15-27-28(17-24)41-20-40-27)18-35(32)19-29(36)34-31-21(5-2)8-7-9-22(31)6-3/h7-15,17,26,30,32H,4-6,16,18-20H2,1-3H3,(H,34,36)(H,37,38)/t26-,30-,32+/m0/s1 |
| InChi key | LQEHCKYYIXQEBM-FUKIBTTHSA-N | LQEHCKYYIXQEBM-WXALXNGTSA-N |
| Molecular formular | C33H38N2O6 | C33H38N2O6 |
| Number of chiral centres | 3 | 3 |
| Number of rotational bonds | 12 | 12 |
| Number of hydrogen bond acceptors | 9 | 9 |
| Number of hydrogen bond donors | 2 | 2 |