ChemSpider 2D Image | Monomethyl auristatin E | C39H67N5O7

Monomethyl auristatin E

  • Molecular FormulaC39H67N5O7
  • Average mass717.979 Da
  • Monoisotopic mass717.504028 Da
  • ChemSpider ID9716967
  • defined stereocentres - 10 of 10 defined stereocentres


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L-Valinamide, N-methyl-L-valyl-N-[(1S,2R)-4-[(2S)-2-[(1R,2R)-3-[[(1R,2S)-2-hydroxy-1-methyl-2-phenylethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]-1-pyrrolidinyl]-2-methoxy-1-[(1S)-1-methylpropyl]-4-oxo butyl]-N-methyl- [ACD/Index Name]
MMAE
Monomethyl auristatin E [Wiki]
Monomethylauristatin E
N-Methyl-L-valyl-N-[(3R,4S,5S)-1-{(2S)-2-[(1R,2R)-3-{[(1S,2R)-1-hydroxy-1-phenyl-2-propanyl]amino}-1-methoxy-2-methyl-3-oxopropyl]-1-pyrrolidinyl}-3-methoxy-5-methyl-1-oxo-4-heptanyl]-N-methyl-L-valin amid [German] [ACD/IUPAC Name]
N-Methyl-L-valyl-N-[(3R,4S,5S)-1-{(2S)-2-[(1R,2R)-3-{[(1S,2R)-1-hydroxy-1-phenyl-2-propanyl]amino}-1-methoxy-2-methyl-3-oxopropyl]-1-pyrrolidinyl}-3-methoxy-5-methyl-1-oxo-4-heptanyl]-N-methyl-L-valin amide [ACD/IUPAC Name]
N-Méthyl-L-valyl-N-[(3R,4S,5S)-1-{(2S)-2-[(1R,2R)-3-{[(1S,2R)-1-hydroxy-1-phényl-2-propanyl]amino}-1-méthoxy-2-méthyl-3-oxopropyl]-1-pyrrolidinyl}-3-méthoxy-5-méthyl-1-oxo-4-heptanyl]-N-méthyl-L-valin amide [French] [ACD/IUPAC Name]
(S)-N-((3R,4S,5S)-1-((S)-2-((1R,2R)-3-(((1S,2R)-1-hydroxy-1-phenylpropan-2-yl)amino)-1-methoxy-2-methyl-3-oxopropyl)pyrrolidin-1-yl)-3-methoxy-5-methyl-1-oxoheptan-4-yl)-N,3-dimethyl-2-((S)-3-methyl-2
474645-27-7 [RN]
N-methyl-L-valyl-N-[(1S,2R)-4-[(2S)-2-[(1R,2R)-3-[[(1R,2S)-2-hydroxy-1-methyl-2-phenylethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]-1-pyrrolidinyl]-2-methoxy-1-[(1S)-1-methylpropyl]-4-oxobutyl]-N-methyl-L-valinamide

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 873.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 133.0±3.0 kJ/mol
Flash Point: 482.1±34.3 °C
Index of Refraction: 1.519
Molar Refractivity: 200.0±0.3 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 2
ACD/LogP: 4.13
ACD/LogD (pH 5.5): 1.28
ACD/BCF (pH 5.5): 1.42
ACD/KOC (pH 5.5): 8.99
ACD/LogD (pH 7.4): 2.99
ACD/BCF (pH 7.4): 72.48
ACD/KOC (pH 7.4): 457.17
Polar Surface Area: 150 Å2
Polarizability: 79.3±0.5 10-24cm3
Surface Tension: 42.9±3.0 dyne/cm
Molar Volume: 659.4±3.0 cm3

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