4-[(2S)-2-acetamido-2-{[(3R)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]carbamoyl}ethyl]-2-phosphonophenylphosphonic acid|{4-[(2S)-2-acetamido-2-{[(3R)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]c...

General Information

Structure

Molecular Formula

C₃₀H₃₅N₃O₉P₂

Molecular Mass

643.561122

Exact Mass

643.18485298

Charge

InChI

InChI=1S/C30H35N3O9P2/c1-20(34)31-26(17-22-12-15-27(43(37,38)39)28(18-22)44(40,41)42)29(35)32-25-9-5-6-16-33(30(25)36)19-21-10-13-24(14-11-21)23-7-3-2-4-8-23/h2-4,7-8,10-15,18,25-26H,5-6,9,16-17,19H2,1H3,(H,31,34)(H,32,35)(H2,37,38,39)(H2,40,41,42)/t25-,26+/m1/s1

InChIKey

WCMLXBUNHNAMNH-FTJBHMTQSA-N

Canonic Smiles

CC(=O)N[C@H](C(=O)N[C@@H]1CCCCN(C1=O)Cc1ccc(cc1)c1ccccc1)Cc1ccc(c(c1)P(=O)(O)O)P(=O)(O)O

Isomeric Smiles

CC(=O)N[C@@H](Cc1ccc(c(c1)P(=O)(O)O)P(=O)(O)O)C(=O)N[C@@H]1CCCCN(Cc2ccc(cc2)c2ccccc2)C1=O

Calculated Properties

JChem

Acid pKa

1.2717618

H Acceptors

H Donor