Structure details of probe A-485 and control A-486
| A-485 | A-486 | |
|---|---|---|
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| IUPAC name | N-[(4-fluorophenyl)methyl]-2-[(1S)-6-(methylcarbamoylamino)-2',4'-dioxo-spiro[indane-1,5'-oxazolidine]-3'-yl]-N-(2,2,2-trifluoro-1-methyl-ethyl)acetamide | N-[(4-fluorophenyl)methyl]-2-[(1S)-5-(methylcarbamoylamino)-2',4'-dioxo-spiro[indane-1,5'-oxazolidine]-3'-yl]-N-(2,2,2-trifluoro-1-methyl-ethyl)acetamide |
| Molecular weight | 536.16 g/mol | 536.16 g/mol |
| SMILES | C[C@@H](C(F)(F)F)N(Cc1ccc(cc1)F)C(CN1C([C@]2(CCc3cc(ccc23)NC(NC)=O)OC1=O)=O)=O | C[C@@H](C(F)(F)F)N(Cc1ccc(cc1)F)C(CN1C([C@]2(CCc3ccc(cc23)NC(NC)=O)OC1=O)=O)=O |
| InChi | InChI=1S/C25H24F4N4O5/c1-14(25(27,28)29)32(12-15-3-6-17(26)7-4-15)20(34)13-33-21(35)24(38-23(33)37)10-9-16-5-8-18(11-19(16)24)31-22(36)30-2/h3-8,11,14H,9-10,12-13H2,1-2H3,(H2,30,31,36)/t14?,24-/m0/s1 | InChI=1S/C25H24F4N4O5/c1-14(25(27,28)29)32(12-15-3-5-17(26)6-4-15)20(34)13-33-21(35)24(38-23(33)37)10-9-16-11-18(7-8-19(16)24)31-22(36)30-2/h3-8,11,14H,9-10,12-13H2,1-2H3,(H2,30,31,36)/t14?,24-/m0/s1 |
| InChi key | MTTJOZOOUCZVHO-UUTCKOJZSA-N | VRVJKILQRBSEAG-UUTCKOJZSA-N |
| Molecular formular | C25H24F4N4O5 | C25H24F4N4O5 |
| Number of chiral centres | 2 | 2 |
| Number of rotational bonds | 7 | 7 |
| Number of hydrogen bond acceptors | 4 | 4 |
| Number of hydrogen bond donors | 2 | 2 |