Molecule ID: mol37800
SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=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)NC1=O
InChI: InChI=1S/C43H68N14O11S2/c1-5-22(4)34-41(67)55-33(21(2)3)40(66)53-28(17-31(45)59)37(63)54-29(20-70-69-19-25(44)35(61)52-27(38(64)56-34)16-23-10-12-24(58)13-11-23)42(68)57-15-7-9-30(57)39(65)51-26(8-6-14-49-43(47)48)36(62)50-18-32(46)60/h10-13,21-22,25-30,33-34,58H,5-9,14-20,44H2,1-4H3,(H2,45,59)(H2,46,60)(H,50,62)(H,51,65)(H,52,61)(H,53,66)(H,54,63)(H,55,67)(H,56,64)(H4,47,48,49)/t22-,25-,26-,27-,28-,29-,30-,33+,34-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 15.73 | QSARToolbox | -2 » -3 |