Molecule ID: mol36046
SMILES: CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2OC)[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(59)53-23-12-15-33(53)44(60)52(5)35(25-28-17-19-30(20-18-28)51(3)4)45(61)54-24-21-31(55)26-34(54)40(56)50-38(29-13-9-8-10-14-29)46(62)64-27(2)37(41(57)48-32)49-42(58)39-36(63-6)16-11-22-47-39/h8-11,13-14,16-20,22,27,32-35,37-38H,7,12,15,21,23-26H2,1-6H3,(H,48,57)(H,49,58)(H,50,56)/t27-,32-,33+,34+,35+,37+,38+/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.80 | QSARToolbox | 2 » 1 |
| 1.90 | QSARToolbox | 2 » 1 |