ChemSpider 2D Image | Methyl N~2~-[(2Z,5S)-6-(1H-indol-3-yl)-2-isopropyl-5-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-4-oxo-2-hexenoyl]-L-asparaginyl-(3S)-3,5,5-trimethyl-4-oxo-L-norleucinate | C36H51N5O9

Methyl N2-[(2Z,5S)-6-(1H-indol-3-yl)-2-isopropyl-5-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-4-oxo-2-hexenoyl]-L-asparaginyl-(3S)-3,5,5-trimethyl-4-oxo-L-norleucinate

  • Molecular FormulaC36H51N5O9
  • Average mass697.818 Da
  • Monoisotopic mass697.368652 Da
  • ChemSpider ID23120756

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 4 defined stereocentres

More details:

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

L-Norleucine, N2-[(2Z,5S)-5-[[(1,1-dimethylethoxy)carbonyl]amino]-6-(1H-indol-3-yl)-2-(1-methylethyl)-1,4-dioxo-2-hexen-1-yl]-L-asparaginyl-3,5,5-trimethyl-4-oxo-, methyl ester, (3S)- [ACD/Index Name]
Methyl N2-[(2Z,5S)-6-(1H-indol-3-yl)-2-isopropyl-5-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-4-oxo-2-hexenoyl]-L-asparaginyl-(3S)-3,5,5-trimethyl-4-oxo-L-norleucinate [ACD/IUPAC Name]
Methyl-N2-[(2Z,5S)-6-(1H-indol-3-yl)-2-isopropyl-5-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-4-oxo-2-hexenoyl]-L-asparaginyl-(3S)-3,5,5-trimethyl-4-oxo-L-norleucinat [German] [ACD/IUPAC Name]
N2-[(2Z,5S)-6-(1H-Indol-3-yl)-2-isopropyl-5-({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)-4-oxo-2-hexenoyl]-L-asparaginyl-(3S)-3,5,5-triméthyl-4-oxo-L-norleucinate de méthyle [French] [ACD/IUPAC Name]
(S)-2-{(S)-2-[(S)-5-tert-Butoxycarbonylamino-6-(1H-indol-3-yl)-2-isopropyl-4-oxo-hex-2-enoylamino]-3-carbamoyl-propionylamino}-3,5,5-trimethyl-4-oxo-hexanoic acid methyl ester

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

Density: 1.2±0.1 g/cm3
Boiling Point: 950.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 138.5±3.0 kJ/mol
Flash Point: 528.9±34.3 °C
Index of Refraction: 1.553
Molar Refractivity: 186.2±0.3 cm3
#H bond acceptors: 14
#H bond donors: 6
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 3
ACD/LogP: 4.31
ACD/LogD (pH 5.5): 3.49
ACD/BCF (pH 5.5): 262.66
ACD/KOC (pH 5.5): 1875.57
ACD/LogD (pH 7.4): 3.49
ACD/BCF (pH 7.4): 262.58
ACD/KOC (pH 7.4): 1874.97
Polar Surface Area: 216 Å2
Polarizability: 73.8±0.5 10-24cm3
Surface Tension: 47.8±3.0 dyne/cm
Molar Volume: 581.9±3.0 cm3

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