ChemSpider 2D Image | (5S,8R,10Z,13R)-5-Benzyl-3,6,14-trioxo-13-(L-tyrosylamino)-1,4,7-triazacyclotetradec-10-ene-8-carboxylic acid | C28H33N5O7

(5S,8R,10Z,13R)-5-Benzyl-3,6,14-trioxo-13-(L-tyrosylamino)-1,4,7-triazacyclotetradec-10-ene-8-carboxylic acid

  • Molecular FormulaC28H33N5O7
  • Average mass551.591 Da
  • Monoisotopic mass551.237976 Da
  • ChemSpider ID20564992

  • 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

(5S,8R,10Z,13R)-5-Benzyl-3,6,14-trioxo-13-(L-tyrosylamino)-1,4,7-triazacyclotetradec-10-en-8-carbonsäure [German] [ACD/IUPAC Name]
(5S,8R,10Z,13R)-5-Benzyl-3,6,14-trioxo-13-(L-tyrosylamino)-1,4,7-triazacyclotetradec-10-ene-8-carboxylic acid [ACD/IUPAC Name]
1,4,7-Triazacyclotetradec-10-ene-8-carboxylic acid, 13-[[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3,6,14-trioxo-5-(phenylmethyl)-, (5S,8R,10Z,13R)- [ACD/Index Name]
Acide (5S,8R,10Z,13R)-5-benzyl-3,6,14-trioxo-13-(L-tyrosylamino)-1,4,7-triazacyclotétradéc-10-ène-8-carboxylique [French] [ACD/IUPAC Name]
cDADAE(8)
cis-H-Tyr-c[D-AllylGly-Gly-Phe-D-Allylgly]-OH
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL375025/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1039.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 159.3±3.0 kJ/mol
Flash Point: 582.5±34.3 °C
Index of Refraction: 1.648
Molar Refractivity: 145.2±0.4 cm3
#H bond acceptors: 12
#H bond donors: 8
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: -0.68
ACD/LogD (pH 5.5): -2.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.78
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 200 Å2
Polarizability: 57.6±0.5 10-24cm3
Surface Tension: 73.8±5.0 dyne/cm
Molar Volume: 399.0±5.0 cm3

Click to predict properties on the Chemicalize site


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