1H-Thieno[3,4-d]imidazole-4-pentanamide,hexahydro-2-oxo-N-[6-[[1-oxo-3-(2-pyridinyldithio)propyl]amino]hexyl]-,(3aS,4S,6aR)- (129179-83-5)

The N-[6-(Biotinamido)hexyl]-3'-(2'-pyridyldithio)propionamide, with the CAS registry number 129179-83-5, is also known as (3aS,4S,6aR)-Hexahydro-2-oxo-N-[6-[[1-oxo-3-(2-pyridinyldithio)propyl]amino]hexyl]-1H-thieno[3,4-d]imidazole-4-pentanamide. This chemical's molecular formula is C₂₄H₃₇N₅O₃S₃ and molecular weight is 539.78. What's more, its systematic name is called 5-[(4S)-2-oxo-1,3,3a,4,6,6a-Hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[3-(2-pyridyldisulfanyl)propanoylamino]hexyl]pentanamide.

Physical properties about N-[6-(Biotinamido)hexyl]-3'-(2'-pyridyldithio)propionamide are: (1) ACD/LogP: 3.04; (2) # of Rule of 5 Violations: 1; (3) ACD/LogD (pH 5.5): 3.035; (4) ACD/LogD (pH 7.4): 3.035; (5) ACD/BCF (pH 5.5): 119.197; (6) ACD/BCF (pH 7.4): 119.223; (7) ACD/KOC (pH 5.5): 1065.358; (8) ACD/KOC (pH 7.4): 1065.587; (9) #H bond acceptors: 8; (10) #H bond donors: 4; (11) #Freely Rotating Bonds: 17; (12) Polar Surface Area: 188.12 Å²; (13) Index of Refraction: 1.621; (14) Molar Refractivity: 147.387 cm³; (15) Molar Volume: 419.314 cm³; (16) Surface Tension: 62.976 dyne/cm; (17) Density: 1.287 g/cm³; (18) Flash Point: 483.558 °C; (19) Enthalpy of Vaporization: 127.312 kJ/mol; (20) Boiling Point: 875.951 °C at 760 mmHg; (21) Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: c1ccnc(c1)SSCCC(=O)NCCCCCCNC(=O)CCCC[C@H]2C3C(CS2)NC(=O)N3
2) (InChI: InChI=1/C24H37N5O3S3/c30-20(10-4-3-9-19-23-18(17-33-19)28-24(32)29-23)25-13-6-1-2-7-14-26-21(31)12-16-34-35-22-11-5-8-15-27-22/h5,8,11,15,18-19,23H,1-4,6-7,9-10,12-14,16-17H2,(H,25,30)(H,26,31)(H2,28,29,32)/t18?,19-,23?/m0/s1
(3) InChIKey: QLPHBNRMJLFRGO-KPRXVCGWBU