@inhibitor bea428|Inhibitor Bea428|(2S,3R,4R,5S)-3,4-dihydroxy-N,N'-bis[(1R)-2-methyl-1-(methylcarbamoyl)propyl]-2,5-bis({[4-(pyridin-3-yl)phenyl]methoxy})hexanediamide

General Information

Structure

Molecular Formula

C₄₂H₅₂N₆O₈

Molecular Mass

768.89768

Exact Mass

768.38466265

Charge

InChI

InChI=1S/C42H52N6O8/c1-25(2)33(39(51)43-5)47-41(53)37(55-23-27-11-15-29(16-12-27)31-9-7-19-45-21-31)35(49)36(50)38(42(54)48-34(26(3)4)40(52)44-6)56-24-28-13-17-30(18-14-28)32-10-8-20-46-22-32/h7-22,25-26,33-38,49-50H,23-24H2,1-6H3,(H,43,51)(H,44,52)(H,47,53)(H,48,54)/t33-,34-,35-,36-,37+,38+/m1/s1

InChIKey

FOBRXMROTNVGST-WNCSSQJPSA-N

Canonic Smiles

CNC(=O)[C@@H](C(C)C)NC(=O)[C@H]([C@@H]([C@H]([C@@H](C(=O)N[C@@H](C(=O)NC)C(C)C)OCc1ccc(cc1)c1cccnc1)O)O)OCc1ccc(cc1)c1cccnc1

Isomeric Smiles

CNC(=O)[C@H](NC(=O)[C@@H](OCc1ccc(cc1)c1cccnc1)[C@H](O)[C@@H](O)[C@H](OCc1ccc(cc1)c1cccnc1)C(=O)N[C@H](C(C)C)C(=O)NC)C(C)C

Calculated Properties

JChem

Acid pKa

11.62179

H Acceptors

H Donor