ChemSpider 2D Image | 1-(4-Oxo-6-phenyl-5-{[(2E)-3-phenyl-2-propenoyl]amino}hexanoyl)-L-prolyl-L-proline | C31H35N3O6

1-(4-Oxo-6-phenyl-5-{[(2E)-3-phenyl-2-propenoyl]amino}hexanoyl)-L-prolyl-L-proline

  • Molecular FormulaC31H35N3O6
  • Average mass545.626 Da
  • Monoisotopic mass545.252563 Da
  • ChemSpider ID4943534
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 3 defined stereocentres


More details:






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

1-(4-Oxo-6-phenyl-5-{[(2E)-3-phenyl-2-propenoyl]amino}hexanoyl)-L-prolyl-L-prolin [German] [ACD/IUPAC Name]
1-(4-Oxo-6-phenyl-5-{[(2E)-3-phenyl-2-propenoyl]amino}hexanoyl)-L-prolyl-L-proline [ACD/IUPAC Name]
1-(4-Oxo-6-phényl-5-{[(2E)-3-phényl-2-propenoyl]amino}hexanoyl)-L-prolyl-L-proline [French] [ACD/IUPAC Name]
L-Proline, 1-[1,4-dioxo-5-[[(2E)-1-oxo-3-phenyl-2-propen-1-yl]amino]-6-phenylhexyl]-L-prolyl- [ACD/Index Name]
(2S)-1-[(2S)-1-{4-OXO-6-PHENYL-5-[(2E)-3-PHENYLPROP-2-ENAMIDO]HEXANOYL}PYRROLIDINE-2-CARBONYL]PYRROLIDINE-2-CARBOXYLIC ACID
(5-Cinnamido-4-oxo-6-phenylhexanoyl)prolyl-proline
121822-29-5 [RN]
Cinnamoyl-phe-(C)gly-pro-pro

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 869.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 132.3±3.0 kJ/mol
Flash Point: 479.4±34.3 °C
Index of Refraction: 1.621
Molar Refractivity: 148.6±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 2.32
ACD/LogD (pH 5.5): 0.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.61
ACD/LogD (pH 7.4): -1.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 124 Å2
Polarizability: 58.9±0.5 10-24cm3
Surface Tension: 62.0±3.0 dyne/cm
Molar Volume: 422.4±3.0 cm3

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