@inhibitor bea425|Inhibitor Bea425|(2R,3S,5S)-2,5-bis(benzyloxy)-3-hydroxy-N,N'-bis[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]hexanediamide

General Information

Structure

Molecular Formula

C₃₈H₄₀N₂O₇

Molecular Mass

636.7334

Exact Mass

636.28355163

Charge

InChI

InChI=1S/C38H40N2O7/c41-30-19-26-15-7-9-17-28(26)34(30)39-37(44)33(46-22-24-11-3-1-4-12-24)21-32(43)36(47-23-25-13-5-2-6-14-25)38(45)40-35-29-18-10-8-16-27(29)20-31(35)42/h1-18,30-36,41-43H,19-23H2,(H,39,44)(H,40,45)/t30-,31-,32+,33+,34-,35-,36-/m1/s1

InChIKey

AHAVBKNGKPWROK-APXJNFJLSA-N

Canonic Smiles

O=C([C@H](C[C@@H]([C@H](C(=O)N[C@H]1[C@H](O)Cc2c1cccc2)OCc1ccccc1)O)OCc1ccccc1)N[C@H]1[C@H](O)Cc2c1cccc2

Isomeric Smiles

O[C@@H]1Cc2ccccc2[C@H]1NC(=O)[C@H](C[C@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@H]1[C@H](O)Cc2ccccc12)OCc1ccccc1

Calculated Properties

JChem

Acid pKa

12.110817

H Acceptors

H Donor