ChemSpider 2D Image | N-[(4S,10R,13S,16S)-8-(Cyclopropylmethyl)-4-isobutyl-13-(4-methoxybenzyl)-10-methyl-6,9,12,15-tetraoxo-2-oxa-5,8,11,14-tetraazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]terephthalamide | C42H52N6O8

N-[(4S,10R,13S,16S)-8-(Cyclopropylmethyl)-4-isobutyl-13-(4-methoxybenzyl)-10-methyl-6,9,12,15-tetraoxo-2-oxa-5,8,11,14-tetraazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]terephthalamide

  • Molecular FormulaC42H52N6O8
  • Average mass768.898 Da
  • Monoisotopic mass768.384644 Da
  • ChemSpider ID77498133

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

1,4-Benzenedicarboxamide, N1-[(4S,10R,13S,16S)-8-(cyclopropylmethyl)-13-[(4-methoxyphenyl)methyl]-10-methyl-4-(2-methylpropyl)-6,9,12,15-tetraoxo-2-oxa-5,8,11,14-tetraazabicyclo[16.2.2]docosa-18,20, 21-trien-16-yl]- [ACD/Index Name]
N-[(4S,10R,13S,16S)-8-(Cyclopropylméthyl)-4-isobutyl-13-(4-méthoxybenzyl)-10-méthyl-6,9,12,15-tétraoxo-2-oxa-5,8,11,14-tétraazabicyclo[16.2.2]docosa-1(20),18,21-trién-16-yl]téréphtalamide [French] [ACD/IUPAC Name]
N-[(4S,10R,13S,16S)-8-(Cyclopropylmethyl)-4-isobutyl-13-(4-methoxybenzyl)-10-methyl-6,9,12,15-tetraoxo-2-oxa-5,8,11,14-tetraazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]terephthalamid [German] [ACD/IUPAC Name]
N-[(4S,10R,13S,16S)-8-(Cyclopropylmethyl)-4-isobutyl-13-(4-methoxybenzyl)-10-methyl-6,9,12,15-tetraoxo-2-oxa-5,8,11,14-tetraazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]terephthalamide [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1097.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 161.6±3.0 kJ/mol
Flash Point: 617.3±34.3 °C
Index of Refraction: 1.623
Molar Refractivity: 209.4±0.4 cm3
#H bond acceptors: 14
#H bond donors: 6
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 1.98
ACD/LogD (pH 5.5): 2.56
ACD/BCF (pH 5.5): 51.83
ACD/KOC (pH 5.5): 587.02
ACD/LogD (pH 7.4): 2.56
ACD/BCF (pH 7.4): 51.83
ACD/KOC (pH 7.4): 587.01
Polar Surface Area: 198 Å2
Polarizability: 83.0±0.5 10-24cm3
Surface Tension: 63.8±5.0 dyne/cm
Molar Volume: 593.6±5.0 cm3

Click to predict properties on the Chemicalize site


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