ChemSpider 2D Image | N-{[(3S,3aR,5S,7S,7aS)-7-({[3-(9H-Fluoren-9-yl)propanoyl]oxy}methyl)-3-hydroxy-5-isobutoxyhexahydropyrano[3,4-b]pyrrol-1(2H)-yl]acetyl}-L-alpha-aspartyl-L-phenylalanine | C43H51N3O11

N-{[(3S,3aR,5S,7S,7aS)-7-({[3-(9H-Fluoren-9-yl)propanoyl]oxy}methyl)-3-hydroxy-5-isobutoxyhexahydropyrano[3,4-b]pyrrol-1(2H)-yl]acetyl}-L-α-aspartyl-L-phenylalanine

  • Molecular FormulaC43H51N3O11
  • Average mass785.878 Da
  • Monoisotopic mass785.352356 Da
  • ChemSpider ID9868212

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

L-Phenylalanine, N-[2-[(3S,3aR,5S,7S,7aS)-7-[[3-(9H-fluoren-9-yl)-1-oxopropoxy]methyl]hexahydro-3-hydroxy-5-(2-methylpropoxy)pyrano[3,4-b]pyrrol-1(2H)-yl]acetyl]-L-α-aspartyl- [ACD/Index Name]
N-{[(3S,3aR,5S,7S,7aS)-7-({[3-(9H-fluoren-9-yl)propanoyl]oxy}methyl)-3-hydroxy-5-(2-methylpropoxy)hexahydropyrano[3,4-b]pyrrol-1(2H)-yl]acetyl}-L-α-aspartyl-L-phenylalanine
N-{[(3S,3aR,5S,7S,7aS)-7-({[3-(9H-Fluoren-9-yl)propanoyl]oxy}methyl)-3-hydroxy-5-isobutoxyhexahydropyrano[3,4-b]pyrrol-1(2H)-yl]acetyl}-L-α-asparagyl-L-phenylalanin [German] [ACD/IUPAC Name]
N-{[(3S,3aR,5S,7S,7aS)-7-({[3-(9H-Fluoren-9-yl)propanoyl]oxy}methyl)-3-hydroxy-5-isobutoxyhexahydropyrano[3,4-b]pyrrol-1(2H)-yl]acetyl}-L-α-aspartyl-L-phenylalanine [ACD/IUPAC Name]
N-{2-[(3S,3aR,5S,7S,7aS)-7-({[3-(9H-Fluorén-9-yl)propanoyl]oxy}méthyl)-3-hydroxy-5-isobutoxyhexahydropyrano[3,4-b]pyrrol-1(2H)-yl]acétyl}-L-α-aspartyl-L-phénylalanine [French] [ACD/IUPAC Name]
(S)-3-(2-((3S,3aR,5S,7S,7aS)-7-((3-(9H-fluoren-9-yl)propanoyloxy)methyl)-3-hydroxy-5-isobutoxy-hexahydropyrano[3,4-b]pyrrol-1(2H)-yl)acetamido)-4-((S)-1-carboxy-2-phenylethylamino)-4-oxobutanoic acid
CHEMBL425572
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL425572/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1005.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 153.7±3.0 kJ/mol
Flash Point: 562.0±34.3 °C
Index of Refraction: 1.639
Molar Refractivity: 207.2±0.4 cm3
#H bond acceptors: 14
#H bond donors: 5
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 4
ACD/LogP: 7.02
ACD/LogD (pH 5.5): 0.81
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.38
ACD/LogD (pH 7.4): -0.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 201 Å2
Polarizability: 82.1±0.5 10-24cm3
Surface Tension: 69.8±5.0 dyne/cm
Molar Volume: 575.6±5.0 cm3

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