Molecule ID: mol37802
SMILES: COc1ccc(C[C@@H]2NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1
InChI: InChI=1S/C47H68N14O11S2/c1-25(2)38-45(70)58-33(21-36(49)62)42(67)59-34(46(71)61-18-8-12-35(61)44(69)55-30(11-7-17-53-47(51)52)40(65)54-22-37(50)63)24-74-73-23-29(48)39(64)56-31(20-27-13-15-28(72-3)16-14-27)41(66)57-32(43(68)60-38)19-26-9-5-4-6-10-26/h4-6,9-10,13-16,25,29-35,38H,7-8,11-12,17-24,48H2,1-3H3,(H2,49,62)(H2,50,63)(H,54,65)(H,55,69)(H,56,64)(H,57,66)(H,58,70)(H,59,67)(H,60,68)(H4,51,52,53)/t29-,30-,31-,32-,33-,34-,35-,38+/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.35 | QSARToolbox | 2 » 1 |