Omapatrilat
[CAS# 167305-00-2]

Identification

• Name: Omapatrilat
• Synonyms: (4S,7S,10As)-5-Oxo-4-[[(2S)-3-Phenyl-2-Sulfanyl-Propanoyl]Amino]-2,3,4,7,8,9,10,10A-Octahydropyrido[6,1-B][1,3]Thiazepine-7-Carboxylic Acid; (4S,7S,10As)-4-[[(2S)-2-Mercapto-1-Oxo-3-Phenylpropyl]Amino]-5-Oxo-2,3,4,7,8,9,10,10A-Octahydropyrido[6,1-B][1,3]Thiazepine-7-Carboxylic Acid; (4S,7S,10As)-5-Keto-4-[[(2S)-2-Mercapto-3-Phenyl-Propanoyl]Amino]-2,3,4,7,8,9,10,10A-Octahydropyrido[6,1-B][1,3]Thiazepine-7-Carboxylic Acid
• Molecular Formula: C₁₉H₂₄N₂O₄S₂
• Molecular Weight: 408.53
• CAS Registry Number: 167305-00-2
• SMILES: [C@@H]12N([C@@H](CCC1)C(O)=O)C([C@H](CCS2)NC([C@H](CC3=CC=CC=C3)S)=O)=O
• InChI: 1S/C19H24N2O4S2/c22-17(15(26)11-12-5-2-1-3-6-12)20-13-9-10-27-16-8-4-7-14(19(24)25)21(16)18(13)23/h1-3,5-6,13-16,26H,4,7-11H2,(H,20,22)(H,24,25)/t13-,14-,15-,16-/m0/s1
• InChIKey: LVRLSYPNFFBYCZ-VGWMRTNUSA-N

Properties

• Density: 1.4±0.1g/cm³ (Cal.)
• Boiling point: 724.2±60.0°C at 760 mmHg (Cal.)
• Flash point: 391.8±32.9°C (Cal.)