(4R,5S,6S,7R)-5,6-Dihydroxy-4,7-Bis(Phenylmethyl)-1,3-Bis[[3-(1H-Pyrazol-4-Yl)Phenyl]Methyl]-1,3-Diazepan-2-One
[CAS# 189275-62-5]

Identification

• Name: (4R,5S,6S,7R)-5,6-Dihydroxy-4,7-Bis(Phenylmethyl)-1,3-Bis[[3-(1H-Pyrazol-4-Yl)Phenyl]Methyl]-1,3-Diazepan-2-One
• Synonyms: (4R,5S,6S,7R)-4,7-Bis(Benzyl)-5,6-Dihydroxy-1,3-Bis[3-(1H-Pyrazol-4-Yl)Benzyl]-1,3-Diazepan-2-One; Xn974; Aids059583
• Molecular Formula: C₃₉H₃₈N₆O₃
• Molecular Weight: 638.77
• CAS Registry Number: 189275-62-5
• SMILES: [C@@H]1(N(C(=O)N([C@@H]([C@H](O)[C@H]1O)CC2=CC=CC=C2)CC3=CC(=CC=C3)C4=C[NH]N=C4)CC5=CC(=CC=C5)C6=C[NH]N=C6)CC7=CC=CC=C7
• InChI: 1S/C39H38N6O3/c46-37-35(19-27-9-3-1-4-10-27)44(25-29-13-7-15-31(17-29)33-21-40-41-22-33)39(48)45(36(38(37)47)20-28-11-5-2-6-12-28)26-30-14-8-16-32(18-30)34-23-42-43-24-34/h1-18,21-24,35-38,46-47H,19-20,25-26H2,(H,40,41)(H,42,43)/t35-,36-,37+,38+/m1/s1
• InChIKey: USPVZNGEOQQYLK-RNATXAOGSA-N

Properties

• Density: 1.321g/cm³ (Cal.)
• Boiling point: 918.075°C at 760 mmHg (Cal.)
• Flash point: 509.034°C (Cal.)