(2S,3R,4R,5S)-2,5-bis[(2-fluorophenyl)methoxy]-3,4-dihydroxy-N,N'-bis[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]hexanediamide|@inhibitor bea403|Inhibitor Bea403

General Information

Structure

Molecular Formula

C₃₈H₃₈F₂N₂O₈

Molecular Mass

688.7137264

Exact Mass

688.25962263

Charge

InChI

InChI=1S/C38H38F2N2O8/c39-27-15-7-3-11-23(27)19-49-35(37(47)41-31-25-13-5-1-9-21(25)17-29(31)43)33(45)34(46)36(50-20-24-12-4-8-16-28(24)40)38(48)42-32-26-14-6-2-10-22(26)18-30(32)44/h1-16,29-36,43-46H,17-20H2,(H,41,47)(H,42,48)/t29-,30-,31-,32-,33-,34-,35+,36+/m1/s1

InChIKey

LYHLPPXMBKMSSZ-PJSYSMRHSA-N

Canonic Smiles

O=C([C@H]([C@@H]([C@H]([C@@H](C(=O)N[C@H]1[C@H](O)Cc2c1cccc2)OCc1ccccc1F)O)O)OCc1ccccc1F)N[C@H]1[C@H](O)Cc2c1cccc2

Isomeric Smiles

O[C@@H]1Cc2ccccc2[C@H]1NC(=O)[C@@H](OCc1ccccc1F)[C@H](O)[C@@H](O)[C@H](OCc1ccccc1F)C(=O)N[C@H]1[C@H](O)Cc2ccccc12

Calculated Properties

JChem

Acid pKa

11.053689

H Acceptors

H Donor