ChemSpider 2D Image | (2S)-2-[(18S)-18-Benzyl-7,10,13,16-tetramethyl-5,8,11,14,17,22-hexaoxo-1,4,7,10,13,16,19-heptaazacyclodocosan-4-yl]-3-phenylpropanamide | C35H48N8O7

(2S)-2-[(18S)-18-Benzyl-7,10,13,16-tetramethyl-5,8,11,14,17,22-hexaoxo-1,4,7,10,13,16,19-heptaazacyclodocosan-4-yl]-3-phenylpropanamide

  • Molecular FormulaC35H48N8O7
  • Average mass692.805 Da
  • Monoisotopic mass692.364624 Da
  • ChemSpider ID23299144

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S)-2-[(18S)-18-Benzyl-7,10,13,16-tetramethyl-5,8,11,14,17,22-hexaoxo-1,4,7,10,13,16,19-heptaazacyclodocosan-4-yl]-3-phenylpropanamid [German] [ACD/IUPAC Name]
(2S)-2-[(18S)-18-Benzyl-7,10,13,16-tetramethyl-5,8,11,14,17,22-hexaoxo-1,4,7,10,13,16,19-heptaazacyclodocosan-4-yl]-3-phenylpropanamide [ACD/IUPAC Name]
(2S)-2-[(18S)-18-Benzyl-7,10,13,16-tétraméthyl-5,8,11,14,17,22-hexaoxo-1,4,7,10,13,16,19-heptaazacyclodocosan-4-yl]-3-phénylpropanamide [French] [ACD/IUPAC Name]
1,4,7,10,13,16,19-Heptaazacyclodocosane-4-acetamide, 7,10,13,16-tetramethyl-5,8,11,14,17,22-hexaoxo-α,18-bis(phenylmethyl)-, (αS,18S)- [ACD/Index Name]
c(Phe(C2)-MeGly-MeGly-MeGly-MeGly-Phe(N2)-NH2)

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

Density: 1.2±0.1 g/cm3
Boiling Point: 1054.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 154.7±3.0 kJ/mol
Flash Point: 591.3±34.3 °C
Index of Refraction: 1.539
Molar Refractivity: 184.4±0.3 cm3
#H bond acceptors: 15
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: -1.63
ACD/LogD (pH 5.5): -2.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.86
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.25
Polar Surface Area: 186 Å2
Polarizability: 73.1±0.5 10-24cm3
Surface Tension: 44.5±3.0 dyne/cm
Molar Volume: 588.5±3.0 cm3

Click to predict properties on the Chemicalize site


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