ChemSpider 2D Image | N-[(2S)-2-Amino-2-(3,6-dihydro-1(2H)-pyridinylcarbonyl)-4-methylpentanoyl]-N-[(2R)-1-(4-methoxyphenyl)-3-oxo-2-propanyl]-L-isoleucinamide | C28H42N4O5

N-[(2S)-2-Amino-2-(3,6-dihydro-1(2H)-pyridinylcarbonyl)-4-methylpentanoyl]-N-[(2R)-1-(4-methoxyphenyl)-3-oxo-2-propanyl]-L-isoleucinamide

  • Molecular FormulaC28H42N4O5
  • Average mass514.657 Da
  • Monoisotopic mass514.315491 Da
  • ChemSpider ID168825
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

1(2H)-Pyridinepropanamide, α-amino-N-[(2S,3S)-2-amino-3-methyl-1-oxopentyl]-N-[(1R)-1-formyl-2-(4-methoxyphenyl)ethyl]-3,6-dihydro-α-(2-methylpropyl)-β-oxo-, (αS)- [ACD/Index Name]
N-[(2S)-2-Amino-2-(3,6-dihydro-1(2H)-pyridinylcarbonyl)-4-methylpentanoyl]-N-[(2R)-1-(4-methoxyphenyl)-3-oxo-2-propanyl]-L-isoleucinamid [German] [ACD/IUPAC Name]
N-[(2S)-2-Amino-2-(3,6-dihydro-1(2H)-pyridinylcarbonyl)-4-methylpentanoyl]-N-[(2R)-1-(4-methoxyphenyl)-3-oxo-2-propanyl]-L-isoleucinamide [ACD/IUPAC Name]
N-[(2S)-2-Amino-2-(3,6-dihydro-1(2H)-pyridinylcarbonyl)-4-méthylpentanoyl]-N-[(2R)-1-(4-méthoxyphényl)-3-oxo-2-propanyl]-L-isoleucinamide [French] [ACD/IUPAC Name]
(2S)-2-AMINO-N-[(2S,3S)-2-AMINO-3-METHYLPENTANOYL]-2-(3,6-DIHYDRO-2H-PYRIDINE-1-CARBONYL)-N-[(2R)-1-(4-METHOXYPHENYL)-3-OXOPROPAN-2-YL]-4-METHYLPENTANAMIDE
74245-26-4 [RN]
Cyclic(L-isoleucyl-L-2-piperidinecarbonyl-L-leucyl-O-methyl-D-tyrosyl)
Cyclo(D-tyr(Me)-L-ile-L-pip-D-leu)
Cyclo(D-tyr(Me)-L-ile-L-pip-L-leu)
Cyclo(methyltyrosyl-isoleucyl-pipecolyl-leucyl)
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 661.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.3±3.0 kJ/mol
Flash Point: 354.0±31.5 °C
Index of Refraction: 1.552
Molar Refractivity: 142.3±0.3 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 5.58
ACD/LogD (pH 5.5): 1.19
ACD/BCF (pH 5.5): 1.50
ACD/KOC (pH 5.5): 11.94
ACD/LogD (pH 7.4): 2.91
ACD/BCF (pH 7.4): 78.62
ACD/KOC (pH 7.4): 624.94
Polar Surface Area: 136 Å2
Polarizability: 56.4±0.5 10-24cm3
Surface Tension: 50.3±3.0 dyne/cm
Molar Volume: 445.6±3.0 cm3

Click to predict properties on the Chemicalize site






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