ChemSpider 2D Image | N-[6-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)hexanoyl]-N-methylvalyl-N-{(4S)-1-[(2S)-2-{(1R)-3-[(1-carboxy-2-phenylethyl)amino]-1-methoxy-2-methyl-3-oxopropyl}-1-pyrrolidinyl]-3-methoxy-5-methyl-1-oxo-4 -heptanyl}-N-methylvalinamide | C49H76N6O11

N-[6-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)hexanoyl]-N-methylvalyl-N-{(4S)-1-[(2S)-2-{(1R)-3-[(1-carboxy-2-phenylethyl)amino]-1-methoxy-2-methyl-3-oxopropyl}-1-pyrrolidinyl]-3-methoxy-5-methyl-1-oxo-4 -heptanyl}-N-methylvalinamide

  • Molecular FormulaC49H76N6O11
  • Average mass925.161 Da
  • Monoisotopic mass924.557190 Da
  • ChemSpider ID78431565

  • defined stereocentres - 2 of 9 defined stereocentres

More details:

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

N-[6-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)hexanoyl]-N-methylvalyl-N-{(4S)-1-[(2S)-2-{(1R)-3-[(1-carboxy-2-phenylethyl)amino]-1-methoxy-2-methyl-3-oxopropyl}-1-pyrrolidinyl]-3-methoxy-5-methyl-1-oxo-4 -heptanyl}-N-methylvalinamid [German] [ACD/IUPAC Name]
N-[6-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)hexanoyl]-N-methylvalyl-N-{(4S)-1-[(2S)-2-{(1R)-3-[(1-carboxy-2-phenylethyl)amino]-1-methoxy-2-methyl-3-oxopropyl}-1-pyrrolidinyl]-3-methoxy-5-methyl-1-oxo-4 -heptanyl}-N-methylvalinamide [ACD/IUPAC Name]
N-[6-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)hexanoyl]-N-méthylvalyl-N-{(4S)-1-[(2S)-2-{(1R)-3-[(1-carboxy-2-phényléthyl)amino]-1-méthoxy-2-méthyl-3-oxopropyl}-1-pyrrolidinyl]-3-méthoxy-5-méthyl-1-oxo-4 -heptanyl}-N-méthylvalinamide [French] [ACD/IUPAC Name]
Valinamide, N-[6-(2,5-dihydro-2,5-dioxo-1H-pyrrol-1-yl)-1-oxohexyl]-N-methylvalyl-N-[(1S)-4-[(2S)-2-[(1R)-3-[(1-carboxy-2-phenylethyl)amino]-1-methoxy-2-methyl-3-oxopropyl]-1-pyrrolidinyl]-2-methoxy-1 -(1-methylpropyl)-4-oxobutyl]-N-methyl- [ACD/Index Name]

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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