ChemSpider 2D Image | (5S,8S,14S)-8-Benzyl-4,4,15,15-tetramethyl-7,10,13-trioxo-14-(L-tyrosylamino)-3,16-dithia-6,9,12-triazabicyclo[16.3.1]docosa-1(22),18,20-triene-5-carboxylic acid | C38H47N5O7S2

(5S,8S,14S)-8-Benzyl-4,4,15,15-tetramethyl-7,10,13-trioxo-14-(L-tyrosylamino)-3,16-dithia-6,9,12-triazabicyclo[16.3.1]docosa-1(22),18,20-triene-5-carboxylic acid

  • Molecular FormulaC38H47N5O7S2
  • Average mass749.939 Da
  • Monoisotopic mass749.291687 Da
  • ChemSpider ID76712660

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(5S,8S,14S)-8-Benzyl-4,4,15,15-tetramethyl-7,10,13-trioxo-14-(L-tyrosylamino)-3,16-dithia-6,9,12-triazabicyclo[16.3.1]docosa-1(22),18,20-trien-5-carbonsäure [German] [ACD/IUPAC Name]
(5S,8S,14S)-8-Benzyl-4,4,15,15-tetramethyl-7,10,13-trioxo-14-(L-tyrosylamino)-3,16-dithia-6,9,12-triazabicyclo[16.3.1]docosa-1(22),18,20-triene-5-carboxylic acid [ACD/IUPAC Name]
3,16-Dithia-6,9,12-triazabicyclo[16.3.1]docosa-1(22),18,20-triene-5-carboxylic acid, 14-[[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-4,4,15,15-tetramethyl-7,10,13-trioxo-8-(phenylmethyl)-, (5 S,8S,14S)- [ACD/Index Name]
Acide (5S,8S,14S)-8-benzyl-4,4,15,15-tétraméthyl-7,10,13-trioxo-14-(L-tyrosylamino)-3,16-dithia-6,9,12-triazabicyclo[16.3.1]docosa-1(22),18,20-triène-5-carboxylique [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1113.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 171.6±3.0 kJ/mol
Flash Point: 627.4±34.3 °C
Index of Refraction: 1.658
Molar Refractivity: 204.6±0.4 cm3
#H bond acceptors: 12
#H bond donors: 8
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 4.38
ACD/LogD (pH 5.5): 0.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.19
ACD/LogD (pH 7.4): 0.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.21
Polar Surface Area: 251 Å2
Polarizability: 81.1±0.5 10-24cm3
Surface Tension: 70.9±5.0 dyne/cm
Molar Volume: 555.4±5.0 cm3

Click to predict properties on the Chemicalize site


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