Sadopine
[CAS# 111127-62-9]

Identification

• Name: Sadopine
• Synonyms: O3-[2-[[2-(Tert-Butoxycarbonylamino)-4-Methylsulfanyl-Butanoyl]Amino]Ethyl] O5-Ethyl 2,6-Dimethyl-4-[2-(Trifluoromethyl)Phenyl]-1,4-Dihydropyridine-3,5-Dicarboxylate; 2,6-Dimethyl-4-[2-(Trifluoromethyl)Phenyl]-1,4-Dihydropyridine-3,5-Dicarboxylic Acid O3-[2-[[2-[(Tert-Butoxy-Oxomethyl)Amino]-4-(Methylthio)-1-Oxobutyl]Amino]Ethyl] O5-Ethyl Ester; 2,6-Dimethyl-4-[2-(Trifluoromethyl)Phenyl]-1,4-Dihydropyridine-3,5-Dicarboxylic Acid O3-[2-[[2-(Tert-Butoxycarbonylamino)-4-(Methylthio)Butanoyl]Amino]Ethyl] O5-Ethyl Ester
• Molecular Formula: C₃₀H₄₀F₃N₃O₇S
• Molecular Weight: 643.72
• CAS Registry Number: 111127-62-9
• SMILES: C1=CC=CC(=C1C2C(=C(NC(=C2C(OCC)=O)C)C)C(=O)OCCNC(=O)C(CCSC)NC(=O)OC(C)(C)C)C(F)(F)F
• InChI: 1S/C30H40F3N3O7S/c1-8-41-26(38)22-17(2)35-18(3)23(24(22)19-11-9-10-12-20(19)30(31,32)33)27(39)42-15-14-34-25(37)21(13-16-44-7)36-28(40)43-29(4,5)6/h9-12,21,24,35H,8,13-16H2,1-7H3,(H,34,37)(H,36,40)
• InChIKey: IAGRRCQYHMPXJH-UHFFFAOYSA-N

Properties

• Density: 1.227g/cm³ (Cal.)
• Boiling point: 753.743°C at 760 mmHg (Cal.)
• Flash point: 409.649°C (Cal.)