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Search term: ZMGOPYGJQWEQML (Found by InChIKey (skeleton match))
ChemSpider 2D Image | (2E)-N-[(2S)-1-{[(2S,3S)-4-{[(2S)-1-Amino-3-(4-biphenylyl)-1-oxo-2-propanyl]amino}-3-hydroxy-1-phenyl-2-butanyl]amino}-3-methyl-1-oxo-2-butanyl]-N'-(3-ethoxyphenyl)-2-butenediamide | C42H49N5O6

(2E)-N-[(2S)-1-{[(2S,3S)-4-{[(2S)-1-Amino-3-(4-biphenylyl)-1-oxo-2-propanyl]amino}-3-hydroxy-1-phenyl-2-butanyl]amino}-3-methyl-1-oxo-2-butanyl]-N'-(3-ethoxyphenyl)-2-butenediamide

  • Molecular FormulaC42H49N5O6
  • Average mass719.868 Da
  • Monoisotopic mass719.368286 Da
  • ChemSpider ID9268921

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2E)-N-[(2S)-1-{[(2S,3S)-4-{[(2S)-1-Amino-3-(4-biphenylyl)-1-oxo-2-propanyl]amino}-3-hydroxy-1-phenyl-2-butanyl]amino}-3-methyl-1-oxo-2-butanyl]-N'-(3-ethoxyphenyl)-2-butendiamid [German] [ACD/IUPAC Name]
(2E)-N-[(2S)-1-{[(2S,3S)-4-{[(2S)-1-Amino-3-(4-biphenylyl)-1-oxo-2-propanyl]amino}-3-hydroxy-1-phenyl-2-butanyl]amino}-3-methyl-1-oxo-2-butanyl]-N'-(3-ethoxyphenyl)-2-butenediamide [ACD/IUPAC Name]
(2E)-N-[(2S)-1-{[(2S,3S)-4-{[(2S)-1-Amino-3-(4-biphénylyl)-1-oxo-2-propanyl]amino}-3-hydroxy-1-phényl-2-butanyl]amino}-3-méthyl-1-oxo-2-butanyl]-N'-(3-éthoxyphényl)-2-butènediamide [French] [ACD/IUPAC Name]
2-Butenediamide, N1-[(1S)-1-[[[(1S,2S)-3-[[(1S)-2-amino-1-([1,1'-biphenyl]-4-ylmethyl)-2-oxoethyl]amino]-2-hydroxy-1-(phenylmethyl)propyl]amino]carbonyl]-2-methylpropyl]-N4-(3-ethoxyphenyl)-, (2E) - [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 1048.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 160.8±3.0 kJ/mol
Flash Point: 588.2±34.3 °C
Index of Refraction: 1.609
Molar Refractivity: 206.1±0.3 cm3
#H bond acceptors: 11
#H bond donors: 7
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 4
ACD/LogP: 5.56
ACD/LogD (pH 5.5): 4.04
ACD/BCF (pH 5.5): 492.65
ACD/KOC (pH 5.5): 1960.87
ACD/LogD (pH 7.4): 4.64
ACD/BCF (pH 7.4): 1974.46
ACD/KOC (pH 7.4): 7858.80
Polar Surface Area: 172 Å2
Polarizability: 81.7±0.5 10-24cm3
Surface Tension: 52.3±3.0 dyne/cm
Molar Volume: 595.3±3.0 cm3

Click to predict properties on the Chemicalize site


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