Inhibitor Msa367|(2S,3S,4S,5R)-2,5-bis(benzyloxy)-3,4-dihydroxy-N,N'-bis[(1R)-2-methyl-1-[(pyridin-2-ylmethyl)carbamoyl]propyl]hexanediamide|@inhibitor msa367

General Information

Structure

Molecular Formula

C₄₂H₅₂N₆O₈

Molecular Mass

768.89768

Exact Mass

768.38466265

Charge

InChI

InChI=1S/C42H52N6O8/c1-27(2)33(39(51)45-23-31-19-11-13-21-43-31)47-41(53)37(55-25-29-15-7-5-8-16-29)35(49)36(50)38(56-26-30-17-9-6-10-18-30)42(54)48-34(28(3)4)40(52)46-24-32-20-12-14-22-44-32/h5-22,27-28,33-38,49-50H,23-26H2,1-4H3,(H,45,51)(H,46,52)(H,47,53)(H,48,54)/t33-,34-,35+,36+,37-,38+/m1/s1

InChIKey

SVFLQOLSPWURCD-MJVPYHJASA-N

Canonic Smiles

O=C([C@H]([C@H]([C@@H]([C@H](C(=O)N[C@@H](C(=O)NCc1ccccn1)C(C)C)OCc1ccccc1)O)O)OCc1ccccc1)N[C@@H](C(=O)NCc1ccccn1)C(C)C

Isomeric Smiles

CC(C)[C@@H](NC(=O)[C@@H](OCc1ccccc1)[C@@H](O)[C@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@H](C(C)C)C(=O)NCc1ccccn1)C(=O)NCc1ccccn1

Calculated Properties

JChem

Acid pKa

11.565124

H Acceptors

H Donor