ChemSpider 2D Image | N-{3-[(4R,5R)-3,3-Dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxido-2,3,4,5-tetrahydro-1-benzothiepin-5-yl]phenyl}glycylglycine | C30H43N3O6S

N-{3-[(4R,5R)-3,3-Dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxido-2,3,4,5-tetrahydro-1-benzothiepin-5-yl]phenyl}glycylglycine

  • Molecular FormulaC30H43N3O6S
  • Average mass573.744 Da
  • Monoisotopic mass573.287231 Da
  • ChemSpider ID9716268

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Glycine, N-[3-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-2,3,4,5-tetrahydro-4-hydroxy-1,1-dioxido-1-benzothiepin-5-yl]phenyl]glycyl- [ACD/Index Name]
N-{3-[(4R,5R)-3,3-Dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxido-2,3,4,5-tetrahydro-1-benzothiepin-5-yl]phenyl}glycylglycin [German] [ACD/IUPAC Name]
N-{3-[(4R,5R)-3,3-Dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxido-2,3,4,5-tetrahydro-1-benzothiepin-5-yl]phenyl}glycylglycine [ACD/IUPAC Name]
N-{3-[(4R,5R)-3,3-Dibutyl-7-(diméthylamino)-4-hydroxy-1,1-dioxydo-2,3,4,5-tétrahydro-1-benzothiépin-5-yl]phényl}glycylglycine [French] [ACD/IUPAC Name]
{2-[3-((4R,5R)-3,3-Dibutyl-7-dimethylamino-4-hydroxy-1,1-dioxo-2,3,4,5-tetrahydro-1H-1λ*6*-benzo[b]thiepin-5-yl)-phenylamino]-acetylamino}-acetic acid
CHEMBL370103
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL370103/

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 832.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 126.8±3.0 kJ/mol
Flash Point: 457.1±34.3 °C
Index of Refraction: 1.580
Molar Refractivity: 156.0±0.4 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 3.70
ACD/LogD (pH 5.5): 1.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.35
ACD/LogD (pH 7.4): -0.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 144 Å2
Polarizability: 61.9±0.5 10-24cm3
Surface Tension: 51.0±3.0 dyne/cm
Molar Volume: 468.9±3.0 cm3

Click to predict properties on the Chemicalize site


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