ChemSpider 2D Image | (13R)-7-benzyl-3,3,14,14-tetramethyl-6,9,12-trioxo-13-(D-tyrosylamino)-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid | C30H39N5O7S2

(13R)-7-benzyl-3,3,14,14-tetramethyl-6,9,12-trioxo-13-(D-tyrosylamino)-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid

  • Molecular FormulaC30H39N5O7S2
  • Average mass645.790 Da
  • Monoisotopic mass645.229065 Da
  • ChemSpider ID23304112

  • defined stereocentres - 2 of 4 defined stereocentres

More details:

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

(13R)-7-Benzyl-3,3,14,14-tetramethyl-6,9,12-trioxo-13-(D-tyrosylamino)-1,2-dithia-5,8,11-triazacyclotetradecan-4-carbonsäure [German] [ACD/IUPAC Name]
(13R)-7-benzyl-3,3,14,14-tetramethyl-6,9,12-trioxo-13-(D-tyrosylamino)-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid [ACD/IUPAC Name]
1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid, 13-[[(2R)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3,3,14,14-tetramethyl-6,9,12-trioxo-7-(phenylmethyl)-, (13R)- [ACD/Index Name]
Acide (13R)-7-benzyl-3,3,14,14-tétraméthyl-6,9,12-trioxo-13-(D-tyrosylamino)-1,2-dithia-5,8,11-triazacyclotétradécane-4-carboxylique [French] [ACD/IUPAC Name]
CHEMBL396103
H-Tyr-c[pen-Gly-Phe-pen]OH

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

Density: 1.4±0.0 g/cm3
Boiling Point: 1038.6±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 159.1±0.0 kJ/mol
Flash Point: 581.9±0.0 °C
Index of Refraction: 1.653
Molar Refractivity: 170.6±0.0 cm3
#H bond acceptors: 12
#H bond donors: 8
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 2.24
ACD/LogD (pH 5.5): -0.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.21
ACD/LogD (pH 7.4): -0.70
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 251 Å2
Polarizability: 67.6±0.0 10-24cm3
Surface Tension: 72.4±0.0 dyne/cm
Molar Volume: 466.0±0.0 cm3

Click to predict properties on the Chemicalize site


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