ChemSpider 2D Image | (S)-((2S,3S,5S)-2-(2-(2,6-dimethylphenoxy)acetamido)-5-((S)-3-methyl-2-(2-oxotetrahydropyrimidin-1(2H)-yl)butanamido)-1,6-diphenylhexan-3-yl) 3-methyl-2-(2-oxotetrahydropyrimidin-1(2H)-yl)butanoate | C46H62N6O7

(S)-((2S,3S,5S)-2-(2-(2,6-dimethylphenoxy)acetamido)-5-((S)-3-methyl-2-(2-oxotetrahydropyrimidin-1(2H)-yl)butanamido)-1,6-diphenylhexan-3-yl) 3-methyl-2-(2-oxotetrahydropyrimidin-1(2H)-yl)butanoate

  • Molecular FormulaC46H62N6O7
  • Average mass811.021 Da
  • Monoisotopic mass810.468018 Da
  • ChemSpider ID32700454

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2S)-3-Méthyl-2-(2-oxotétrahydro-1(2H)-pyrimidinyl)butanoate de (2S,3S,5S)-2-{[2-(2,6-diméthylphénoxy)acétyl]amino}-5-{[(2S)-3-méthyl-2-(2-oxotétrahydro-1(2H)-pyrimidinyl)butanoyl]amino}-1,6-diphényl- 3-hexanyle [French] [ACD/IUPAC Name]
(2S,3S,5S)-2-{[(2,6-Dimethylphenoxy)acetyl]amino}-5-{[(2S)-3-methyl-2-(2-oxotetrahydro-1(2H)-pyrimidinyl)butanoyl]amino}-1,6-diphenyl-3-hexanyl (2S)-3-methyl-2-(2-oxotetrahydro-1(2H)-pyrimidinyl)butan oate [ACD/IUPAC Name]
(2S,3S,5S)-2-{[(2,6-Dimethylphenoxy)acetyl]amino}-5-{[(2S)-3-methyl-2-(2-oxotetrahydro-1(2H)-pyrimidinyl)butanoyl]amino}-1,6-diphenyl-3-hexanyl-(2S)-3-methyl-2-(2-oxotetrahydro-1(2H)-pyrimidinyl)butan oat [German] [ACD/IUPAC Name]
(S)-((2S,3S,5S)-2-(2-(2,6-dimethylphenoxy)acetamido)-5-((S)-3-methyl-2-(2-oxotetrahydropyrimidin-1(2H)-yl)butanamido)-1,6-diphenylhexan-3-yl) 3-methyl-2-(2-oxotetrahydropyrimidin-1(2H)-yl)butanoate
1(2H)-Pyrimidineacetic acid, tetrahydro-α-(1-methylethyl)-2-oxo-, (1S,3S)-1-[(1S)-1-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-phenylethyl]-3-[[(2S)-3-methyl-1-oxo-2-(tetrahydro-2-oxo-1(2H)-pyrimidi nyl)butyl]amino]-4-phenylbutyl ester, (αS)- [ACD/Index Name]
((2S,3S,5S)-2-(2-(2,6-DIMETHYLPHENOXY)ACETAMIDO)-5-((S)-3-METHYL-2-(2-OXOTETRAHYDROPYRIMIDIN-1(2H)-YL)BUTANAMIDO)-1,6-DIPHENYLHEXAN-3-YL) 3-METHYL-2-(2-OXOTETRAHYDROPYRIMIDIN-1(2H)-YL)BUTANOATE, (S)-

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

MY30811HBP [DBID]
UNII:MY30811HBP [DBID]
UNII-MY30811HBP [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 1051.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 154.2±3.0 kJ/mol
Flash Point: 589.5±34.3 °C
Index of Refraction: 1.565
Molar Refractivity: 225.9±0.3 cm3
#H bond acceptors: 13
#H bond donors: 4
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 3
ACD/LogP: 8.14
ACD/LogD (pH 5.5): 6.43
ACD/BCF (pH 5.5): 45122.55
ACD/KOC (pH 5.5): 74631.05
ACD/LogD (pH 7.4): 6.43
ACD/BCF (pH 7.4): 45122.60
ACD/KOC (pH 7.4): 74631.13
Polar Surface Area: 158 Å2
Polarizability: 89.6±0.5 10-24cm3
Surface Tension: 48.4±3.0 dyne/cm
Molar Volume: 693.4±3.0 cm3

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