Structure details of probe C3TD879 and control C3TD879-N
| C3TD879 | C3TD879-N | |
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| IUPAC name | 2-amino-4,4-dimethyl-1-(3-methyl-4-(8-methyl-2,9-diaza-bicyclo[4.3.0]nona-1,3,5,7-tetraen-5-yl)-phenylamino)-pentan-1-one | 2-amino-4,4-dimethyl-1-(3-methyl-4-(8-methyl-3,9-diaza-bicyclo[4.3.0]nona-1,3,5,7-tetraen-5-yl)-phenylamino)-pentan-1-one |
| Molecular weight | 364.23 g/mol | 364.23 g/mol |
| SMILES | Cc1cc(ccc1c1ccnc2c1cc(C)[nH]2)NC([C@@H](CC(C)(C)C)N)=O | Cc1cc(ccc1c1cncc2c1cc(C)[nH]2)NC([C@@H](CC(C)(C)C)N)=O |
| InChi | InChI=1S/C22H28N4O/c1-13-10-15(26-21(27)19(23)12-22(3,4)5)6-7-16(13)17-8-9-24-20-18(17)11-14(2)25-20/h6-11,19H,12,23H2,1-5H3,(H,24,25)(H,26,27)/t19-/m1/s1 | InChI=1S/C22H28N4O/c1-13-8-15(26-21(27)19(23)10-22(3,4)5)6-7-16(13)18-11-24-12-20-17(18)9-14(2)25-20/h6-9,11-12,19,25H,10,23H2,1-5H3,(H,26,27)/t19-/m1/s1 |
| InChi key | ODOJVROSIRINJT-LJQANCHMSA-N | HHXRZSZBSWPCKL-LJQANCHMSA-N |
| Molecular formular | C22H28N4O | C22H28N4O |
| Number of chiral centres | 1 | 1 |
| Number of rotational bonds | 6 | 6 |
| Number of hydrogen bond acceptors | 4 | 4 |
| Number of hydrogen bond donors | 4 | 4 |