Molecule ID: mol18121
SMILES: O=C1CN(C(C(=O)N2CCC[C@H]2C(=O)Nc2ccc(C#Cc3ccc(NC(=O)[C@@H]4CCCN4C(=O)C(c4ccccc4)N4CCNC(=O)C4)cc3)cc2)c2ccccc2)CCN1
InChI: InChI=1S/C48H50N8O6/c57-41-31-53(29-25-49-41)43(35-9-3-1-4-10-35)47(61)55-27-7-13-39(55)45(59)51-37-21-17-33(18-22-37)15-16-34-19-23-38(24-20-34)52-46(60)40-14-8-28-56(40)48(62)44(36-11-5-2-6-12-36)54-30-26-50-42(58)32-54/h1-6,9-12,17-24,39-40,43-44H,7-8,13-14,25-32H2,(H,49,57)(H,50,58)(H,51,59)(H,52,60)/t39-,40-,43?,44?/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.50 | Baltruschat ChEMBL | 1 » 0 |