@inhibitor BEA369|Inhibitor BEA369|(2S,3R,4R,5S)-2,5-bis(benzyloxy)-3,4-dihydroxy-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N'-[(3R,5R)-5-(hydroxymethyl)oxolan-3-yl]hexanediamide

General Information

Structure

Molecular Formula

C₃₄H₄₀N₂O₉

Molecular Mass

620.6894

Exact Mass

620.27338087

Charge

InChI

InChI=1S/C34H40N2O9/c37-17-25-16-24(20-43-25)35-33(41)31(44-18-21-9-3-1-4-10-21)29(39)30(40)32(45-19-22-11-5-2-6-12-22)34(42)36-28-26-14-8-7-13-23(26)15-27(28)38/h1-14,24-25,27-32,37-40H,15-20H2,(H,35,41)(H,36,42)/t24-,25-,27-,28-,29-,30-,31+,32+/m1/s1

InChIKey

HLBCBFBFJWGTFR-BPFPTIRQSA-N

Canonic Smiles

OC[C@@H]1OC[C@@H](C1)NC(=O)[C@H]([C@@H]([C@H]([C@@H](C(=O)N[C@H]1[C@H](O)Cc2c1cccc2)OCc1ccccc1)O)O)OCc1ccccc1

Isomeric Smiles

OC[C@H]1C[C@H](CO1)NC(=O)[C@@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@H](OCc1ccccc1)C(=O)N[C@H]1[C@H](O)Cc2ccccc12

Calculated Properties

JChem

Acid pKa

12.159886

H Acceptors

H Donor