ChemSpider 2D Image | N-{(2S)-2-[({[3,3-Dibutyl-7-(methylsulfanyl)-1,1-dioxido-5-phenyl-2,3,4,5-tetrahydro-1,5-benzothiazepin-8-yl]oxy}acetyl)amino]-2-phenylacetyl}glycine | C36H45N3O7S2

N-{(2S)-2-[({[3,3-Dibutyl-7-(methylsulfanyl)-1,1-dioxido-5-phenyl-2,3,4,5-tetrahydro-1,5-benzothiazepin-8-yl]oxy}acetyl)amino]-2-phenylacetyl}glycine

  • Molecular FormulaC36H45N3O7S2
  • Average mass695.888 Da
  • Monoisotopic mass695.269897 Da
  • ChemSpider ID68010559

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

Glycine, N-[(2S)-2-[[2-[[3,3-dibutyl-2,3,4,5-tetrahydro-7-(methylthio)-1,1-dioxido-5-phenyl-1,5-benzothiazepin-8-yl]oxy]acetyl]amino]-2-phenylacetyl]- [ACD/Index Name]
N-{(2S)-2-[({[3,3-Dibutyl-7-(methylsulfanyl)-1,1-dioxido-5-phenyl-2,3,4,5-tetrahydro-1,5-benzothiazepin-8-yl]oxy}acetyl)amino]-2-phenylacetyl}glycin [German] [ACD/IUPAC Name]
N-{(2S)-2-[({[3,3-Dibutyl-7-(methylsulfanyl)-1,1-dioxido-5-phenyl-2,3,4,5-tetrahydro-1,5-benzothiazepin-8-yl]oxy}acetyl)amino]-2-phenylacetyl}glycine [ACD/IUPAC Name]
N-{(2S)-2-[(2-{[3,3-Dibutyl-7-(méthylsulfanyl)-1,1-dioxydo-5-phényl-2,3,4,5-tétrahydro-1,5-benzothiazépin-8-yl]oxy}acétyl)amino]-2-phénylacétyl}glycine [French] [ACD/IUPAC Name]
(s)-2-(2-(2-((3,3-dibutyl-7-(methylthio)-1,1-dioxido-5-phenyl-2,3,4,5-tetrahydrobenzo[b][1,4]thiazepin-8-yl)oxy)acetamido)-2-phenylacetamido)acetic acid

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 969.6±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 148.0±3.0 kJ/mol
    Flash Point: 540.2±34.3 °C
    Index of Refraction: 1.634
    Molar Refractivity: 189.1±0.4 cm3
    #H bond acceptors: 10
    #H bond donors: 3
    #Freely Rotating Bonds: 16
    #Rule of 5 Violations: 3
    ACD/LogP: 7.11
    ACD/LogD (pH 5.5): 2.92
    ACD/BCF (pH 5.5): 24.74
    ACD/KOC (pH 5.5): 67.78
    ACD/LogD (pH 7.4): 1.75
    ACD/BCF (pH 7.4): 1.66
    ACD/KOC (pH 7.4): 4.54
    Polar Surface Area: 176 Å2
    Polarizability: 75.0±0.5 10-24cm3
    Surface Tension: 64.6±5.0 dyne/cm
    Molar Volume: 529.1±5.0 cm3

    Click to predict properties on the Chemicalize site


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