ChemSpider 2D Image | (2S,5S,8S,13S,Z)-2-Cinnamyl-5-(cyclohexylmethyl)-3,6,9,15,18-pentaoxo-8-(3-(pyrazine-2-carboxamido)propyl)-1,4,7,10,14-pentaazacyclooctadec-16-ene-13-carboxamide | C38H49N9O7

(2S,5S,8S,13S,Z)-2-Cinnamyl-5-(cyclohexylmethyl)-3,6,9,15,18-pentaoxo-8-(3-(pyrazine-2-carboxamido)propyl)-1,4,7,10,14-pentaazacyclooctadec-16-ene-13-carboxamide

  • Molecular FormulaC38H49N9O7
  • Average mass743.852 Da
  • Monoisotopic mass743.375488 Da
  • ChemSpider ID26567192

  • 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

(2s,5s,8s,13s,16z)-5-(Cyclohexylmethyl)-3,6,9,15,18-Pentaoxo-2-(3-Phenylprop-2-En-1-Yl)-8-{3-[(Pyrazin-2-Ylcarbonyl)amino]propyl}-1,4,7,10,14-Pentaazacyclooctadec-16-Ene-13-Carboxamide
(2S,5S,8S,13S,16Z)-5-(Cyclohexylmethyl)-3,6,9,15,18-pentaoxo-2-[(2E)-3-phenyl-2-propen-1-yl]-8-{3-[(2-pyrazinylcarbonyl)amino]propyl}-1,4,7,10,14-pentaazacyclooctadec-16-en-13-carboxamid [German] [ACD/IUPAC Name]
(2S,5S,8S,13S,16Z)-5-(Cyclohexylmethyl)-3,6,9,15,18-pentaoxo-2-[(2E)-3-phenyl-2-propen-1-yl]-8-{3-[(2-pyrazinylcarbonyl)amino]propyl}-1,4,7,10,14-pentaazacyclooctadec-16-ene-13-carboxamide [ACD/IUPAC Name]
(2S,5S,8S,13S,16Z)-5-(Cyclohexylméthyl)-3,6,9,15,18-pentaoxo-2-[(2E)-3-phényl-2-propén-1-yl]-8-{3-[(2-pyrazinylcarbonyl)amino]propyl}-1,4,7,10,14-pentaazacyclooctadéc-16-ène-13-carboxamide [French] [ACD/IUPAC Name]
(2S,5S,8S,13S,Z)-2-Cinnamyl-5-(cyclohexylmethyl)-3,6,9,15,18-pentaoxo-8-(3-(pyrazine-2-carboxamido)propyl)-1,4,7,10,14-pentaazacyclooctadec-16-ene-13-carboxamide
1,4,7,10,14-Pentaazacyclooctadec-16-ene-13-carboxamide, 5-(cyclohexylmethyl)-3,6,9,15,18-pentaoxo-2-[(2E)-3-phenyl-2-propen-1-yl]-8-[3-[(2-pyrazinylcarbonyl)amino]propyl]-, (2S,5S,8S,13S,16Z)- [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: 1222.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 182.5±3.0 kJ/mol
Flash Point: 693.0±34.3 °C
Index of Refraction: 1.549
Molar Refractivity: 198.9±0.3 cm3
#H bond acceptors: 16
#H bond donors: 8
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: -1.40
ACD/LogD (pH 5.5): -0.95
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.28
ACD/LogD (pH 7.4): -0.95
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.28
Polar Surface Area: 243 Å2
Polarizability: 78.9±0.5 10-24cm3
Surface Tension: 46.4±3.0 dyne/cm
Molar Volume: 625.5±3.0 cm3

Click to predict properties on the Chemicalize site


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