Molecule ID: mol18120
SMILES: O=C(Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](c3ccccc3)N3CCOCC3)cc2)cc1)[C@@H]1CCCN1C(=O)[C@@H](c1ccccc1)N1CCOCC1
InChI: InChI=1S/C48H52N6O6/c55-45(41-13-7-25-53(41)47(57)43(37-9-3-1-4-10-37)51-27-31-59-32-28-51)49-39-21-17-35(18-22-39)15-16-36-19-23-40(24-20-36)50-46(56)42-14-8-26-54(42)48(58)44(38-11-5-2-6-12-38)52-29-33-60-34-30-52/h1-6,9-12,17-24,41-44H,7-8,13-14,25-34H2,(H,49,55)(H,50,56)/t41-,42-,43+,44+/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.60 | Baltruschat ChEMBL | 1 » 0 |