ChemSpider 2D Image | N-Methyl-L-valyl-N-[(3R,4S,5S)-1-{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-valinamide | C39H67N5O7

N-Methyl-L-valyl-N-[(3R,4S,5S)-1-{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-valinamide

  • Molecular FormulaC39H67N5O7
  • Average mass717.979 Da
  • Monoisotopic mass717.504028 Da
  • ChemSpider ID35517730

  • defined stereocentres - 9 of 10 defined stereocentres

More details:

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

L-Valinamide, N-methyl-L-valyl-N-[(1S,2R)-4-[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- [ACD/Index Name]
N-Methyl-L-valyl-N-[(3R,4S,5S)-1-{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-valinamid [German] [ACD/IUPAC Name]
N-Methyl-L-valyl-N-[(3R,4S,5S)-1-{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-valinamide [ACD/IUPAC Name]
N-Méthyl-L-valyl-N-[(3R,4S,5S)-1-{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-valinamide [French] [ACD/IUPAC Name]
[474645-27-7] [RN]
474645-27-7 [RN]
MMAE

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

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Cell Biology Tocris Bioscience 5683
      Cytoskeleton and Motor Proteins Tocris Bioscience 5683
      Microtubules Tocris Bioscience 5683
      Potent dolastatin 10 analog; antitumor Tocris Bioscience 5683
      Potent, synthetic, cytotoxic analog of dolastatin 10 (Cat. No. 3375). Suppresses tumor cell viability in vitro (GIC50 values are 0.22, 0.49 and 0.54 nM in BT474, MDA-MB-361-DYT2 and N87 cells, respect ively). MMAE derivatives have been shown to induce regression of established tumor xenografts when conjugated to tumor targeting antibodies via a protease-cleavable linker. Tocris Bioscience 5683
      Potent, synthetic, cytotoxic analog of dolastatin 10 (Cat. No. 3375). Suppresses tumor cell viability in vitro (GIC50 values are 0.22, 0.49 and 0.54 nM in BT474, MDA-MB-361-DYT2 and N87 cells, respectively). MMAE derivatives have been shown to induce regression of established tumor xenografts when conjugated to tumor targeting antibodies via a protease-cleavable linker. Tocris Bioscience 5683

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

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

Click to predict properties on the Chemicalize site


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