JTT-705

The Propanethioic acid,2-methyl-, S-[2-[[[1-(2-ethylbutyl)cyclohexyl]carbonyl]amino]phenyl] ester, with the CAS registry number 211513-37-0, is also known as Dalcetrapib. It belongs to the classification codes of Anticholesteremic Agents; Preventing Cardiovascular Events in CHD Patients and Slowing Progression of Atherosclerosis. This chemical's molecular formula is C₂₃H₃₅NO₂S and molecular weight is 389.59. What's more, both its IUPAC name and systematic name are the same which is called S-[2-[[1-(2-Ethylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-methylpropanethioate. It is a CETP inhibitor.

Physical properties about Propanethioic acid,2-methyl-, S-[2-[[[1-(2-ethylbutyl)cyclohexyl]carbonyl]amino]phenyl] ester are: (1)ACD/LogP: 6.826; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.83; (4)ACD/LogD (pH 7.4): 6.83; (5)ACD/BCF (pH 5.5): 90758.47; (6)ACD/BCF (pH 7.4): 90758.47; (7)ACD/KOC (pH 5.5): 123150.20; (8)ACD/KOC (pH 7.4): 123150.20; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 71.47 Å²; (13)Index of Refraction: 1.543; (14)Molar Refractivity: 115.284 cm³; (15)Molar Volume: 365.606 cm³; (16) Polarizability: 45.702×10^-24cm³; (17)Surface Tension: 43.095 dyne/cm; (18)Density: 1.066 g/cm³; (19)Flash Point: 273.676 °C; (20)Enthalpy of Vaporization: 80.384 kJ/mol; (21)Boiling Point: 528.912 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(Sc1ccccc1NC(=O)C2(CC(CC)CC)CCCCC2)C(C)C
(2) InChI: InChI=1S/C23H35NO2S/c1-5-18(6-2)16-23(14-10-7-11-15-23)22(26)24-19-12-8-9-13-20(19)27-21(25)17(3)4/h8-9,12-13,17-18H,5-7,10-11,14-16H2,1-4H3,(H,24,26)
(3) InChIKey: YZQLWPMZQVHJED-UHFFFAOYSA-N