ChemSpider 2D Image | N-(3-Methylbutanoyl)-D-valyl-N-{(3R)-1-[(1-{[(2R,3R)-1-carboxy-2-hydroxy-5-methyl-3-hexanyl]amino}-1-oxo-2-propanyl)amino]-3-hydroxy-6-methyl-1-oxo-4-heptanyl}valinamide | C34H63N5O9

N-(3-Methylbutanoyl)-D-valyl-N-{(3R)-1-[(1-{[(2R,3R)-1-carboxy-2-hydroxy-5-methyl-3-hexanyl]amino}-1-oxo-2-propanyl)amino]-3-hydroxy-6-methyl-1-oxo-4-heptanyl}valinamide

  • Molecular FormulaC34H63N5O9
  • Average mass685.892 Da
  • Monoisotopic mass685.462585 Da
  • ChemSpider ID23173577

  • defined stereocentres - 4 of 7 defined stereocentres

More details:

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

N-(3-Methylbutanoyl)-D-valyl-N-{(3R)-1-[(1-{[(2R,3R)-1-carboxy-2-hydroxy-5-methyl-3-hexanyl]amino}-1-oxo-2-propanyl)amino]-3-hydroxy-6-methyl-1-oxo-4-heptanyl}valinamid [German] [ACD/IUPAC Name]
N-(3-Methylbutanoyl)-D-valyl-N-{(3R)-1-[(1-{[(2R,3R)-1-carboxy-2-hydroxy-5-methyl-3-hexanyl]amino}-1-oxo-2-propanyl)amino]-3-hydroxy-6-methyl-1-oxo-4-heptanyl}valinamide [ACD/IUPAC Name]
N-(3-Méthylbutanoyl)-D-valyl-N-{(3R)-1-[(1-{[(2R,3R)-1-carboxy-2-hydroxy-5-méthyl-3-hexanyl]amino}-1-oxo-2-propanyl)amino]-3-hydroxy-6-méthyl-1-oxo-4-heptanyl}valinamide [French] [ACD/IUPAC Name]
N-(3-methylbutanoyl)-D-valyl-N-{(3R)-1-[(1-{[(2R,3R)-1-carboxy-2-hydroxy-5-methylhexan-3-yl]amino}-1-oxopropan-2-yl)amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl}valinamide
Valinamide, N-(3-methyl-1-oxobutyl)-D-valyl-N-[(2R)-4-[[2-[[(1R)-1-[(1R)-2-carboxy-1-hydroxyethyl]-3-methylbutyl]amino]-1-methyl-2-oxoethyl]amino]-2-hydroxy-1-(2-methylpropyl)-4-oxobutyl]- [ACD/Index Name]
(3R,4R)-3-hydroxy-4-{2-[(3R)-3-hydroxy-6-methyl-4-{3-methyl-2-[(2R)-3-methyl-2-(3-methylbutanamido)butanamido]butanamido}heptanamido]propanamido}-6-methylheptanoic acid
3-Hydroxy-4-[2-(3-hydroxy-6-methyl-4-{3-methyl-2-[3-methyl-2-(3-methyl-butyrylamino)-butyrylamino]-butyrylamino}-heptanoylamino)-propionylamino]-6-methyl-heptanoic acid

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

Density: 1.1±0.1 g/cm3
Boiling Point: 997.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 164.9±6.0 kJ/mol
Flash Point: 557.1±34.3 °C
Index of Refraction: 1.504
Molar Refractivity: 181.8±0.3 cm3
#H bond acceptors: 14
#H bond donors: 8
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 3
ACD/LogP: 2.16
ACD/LogD (pH 5.5): 0.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.17
ACD/LogD (pH 7.4): -1.60
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 223 Å2
Polarizability: 72.1±0.5 10-24cm3
Surface Tension: 43.3±3.0 dyne/cm
Molar Volume: 613.6±3.0 cm3

Click to predict properties on the Chemicalize site


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