ChemSpider 2D Image | Mafodotin | C49H76N6O11

Mafodotin

  • Molecular FormulaC49H76N6O11
  • Average mass925.161 Da
  • Monoisotopic mass924.557190 Da
  • ChemSpider ID28527703

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

863971-19-1 [RN]
L-Valinamide, N-[6-(2,5-dihydro-2,5-dioxo-1H-pyrrol-1-yl)-1-oxohexyl]-N-methyl-L-valyl-N-[(1S,2R)-4-[(2S)-2-[(1R,2R)-3-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]-1-pyrrolidi nyl]-2-methoxy-1-[(1S)-1-methylpropyl]-4-oxobutyl]-N-methyl- [ACD/Index Name]
Mafodotin [USAN]
N-[6-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)hexanoyl]-N-methyl-L-valyl-N-[(3R,4S,5S)-1-{(2S)-2-[(1R,2R)-3-{[(1S)-1-carboxy-2-phenylethyl]amino}-1-methoxy-2-methyl-3-oxopropyl]-1-pyrrolidinyl}-3-methoxy -5-methyl-1-oxo-4-heptanyl]-N-methyl-L-valinamid [German] [ACD/IUPAC Name]
N-[6-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)hexanoyl]-N-methyl-L-valyl-N-[(3R,4S,5S)-1-{(2S)-2-[(1R,2R)-3-{[(1S)-1-carboxy-2-phenylethyl]amino}-1-methoxy-2-methyl-3-oxopropyl]-1-pyrrolidinyl}-3-methoxy -5-methyl-1-oxo-4-heptanyl]-N-methyl-L-valinamide [ACD/IUPAC Name]
N-[6-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)hexanoyl]-N-méthyl-L-valyl-N-[(3R,4S,5S)-1-{(2S)-2-[(1R,2R)-3-{[(1S)-1-carboxy-2-phényléthyl]amino}-1-méthoxy-2-méthyl-3-oxopropyl]-1-pyrrolidinyl}-3-méthoxy -5-méthyl-1-oxo-4-heptanyl]-N-méthyl-L-valinamide [French] [ACD/IUPAC Name]
O19V2N6W9T
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
mc-mmaf
McMMAF
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 1052.0±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 161.3±3.0 kJ/mol
    Flash Point: 590.1±34.3 °C
    Index of Refraction: 1.538
    Molar Refractivity: 247.9±0.3 cm3
    #H bond acceptors: 17
    #H bond donors: 3
    #Freely Rotating Bonds: 27
    #Rule of 5 Violations: 3
    ACD/LogP: 5.04
    ACD/LogD (pH 5.5): 2.26
    ACD/BCF (pH 5.5): 10.55
    ACD/KOC (pH 5.5): 52.87
    ACD/LogD (pH 7.4): 0.71
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.48
    Polar Surface Area: 212 Å2
    Polarizability: 98.3±0.5 10-24cm3
    Surface Tension: 48.7±3.0 dyne/cm
    Molar Volume: 792.5±3.0 cm3

    Click to predict properties on the Chemicalize site


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