N,N-Diisobutyl-3-methyl-N²-{[(1R,2R)-2-(2-methyl-5-phenyl-1H-pyrrol-1-yl)cyclohexyl]carbamothioyl}-L-valinamide
[CAS# 764650-97-7]

Identification

• Name: N,N-Diisobutyl-3-methyl-N²-{[(1R,2R)-2-(2-methyl-5-phenyl-1H-pyrrol-1-yl)cyclohexyl]carbamothioyl}-L-valinamide
• Synonyms: (2S)-3,3-Dimethyl-2-[[(1R,2R)-2-(2-methyl-5-phenyl-1-pyrrolyl)cyclohexyl]thioureido]-N,N-bis(2-isobutyl)butanamide; -3,3-Dimethyl-2-[[[[ -2- cyclohexyl]amino]thioxomethyl]amino]-N,N-bis butanamide
• Molecular Formula: C₃₂H₅₀N₄OS
• Molecular Weight: 538.83
• CAS Registry Number: 764650-97-7
• SMILES: O=C(N(CC(C)C)CC(C)C)[C@@H](NC(=S)N[C@@H]3CCCC[C@H]3n1c(ccc1C)c2ccccc2)C(C)(C)C
• InChI: 1S/C32H50N4OS/c1-22(2)20-35(21-23(3)4)30(37)29(32(6,7)8)34-31(38)33-26-16-12-13-17-28(26)36-24(5)18-19-27(36)25-14-10-9-11-15-25/h9-11,14-15,18-19,22-23,26,28-29H,12-13,16-17,20-21H2,1-8H3,(H2,33,34,38)/t26-,28-,29-/m1/s1
• InChIKey: RIAIKFUBJYQDBD-CRXYYGHGSA-N

Properties

• Density: 1.084g/cm³ (Cal.)
• Boiling point: 641.941°C at 760 mmHg (Cal.)
• Flash point: 342.034°C (Cal.)
• Refractive index: 1.573 (Cal.)