Molecule ID: mol37055
SMILES: COc1cc(C)c(S(=O)(=O)N[C@@H](CC(=O)NCCCC(=O)O)C(=O)N[C@H](Cc2ccc(C(=N)N)cc2)C(=O)N2CCCCC2)c(C)c1C
InChI: InChI=1S/C33H46N6O8S/c1-20-17-27(47-4)21(2)22(3)30(20)48(45,46)38-25(19-28(40)36-14-8-9-29(41)42)32(43)37-26(33(44)39-15-6-5-7-16-39)18-23-10-12-24(13-11-23)31(34)35/h10-13,17,25-26,38H,5-9,14-16,18-19H2,1-4H3,(H3,34,35)(H,36,40)(H,37,43)(H,41,42)/t25-,26+/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 9.90 | QSARToolbox | 0 » -1 |