Molecule ID: mol36045
SMILES: CC[C@H]1NC(=O)[C@@H](NC(=O)c2c([O-])ccc[n+]2C)[C@@H](C)OC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2CC(=O)CCN2C(=O)[C@H](Cc2ccc(N(C)C)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O
InChI: InChI=1S/C46H56N8O10/c1-7-32-43(60)53-23-11-15-33(53)44(61)52(6)35(25-28-17-19-30(20-18-28)50(3)4)45(62)54-24-21-31(55)26-34(54)40(57)49-38(29-13-9-8-10-14-29)46(63)64-27(2)37(41(58)47-32)48-42(59)39-36(56)16-12-22-51(39)5/h8-10,12-14,16-20,22,27,32-35,37-38H,7,11,15,21,23-26H2,1-6H3,(H3-,47,48,49,56,57,58,59)/t27-,32-,33+,34+,35+,37+,38+/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.65 | QSARToolbox | 1 » 0 |