ChemSpider 2D Image | (2S,5S,12R)-2-Benzyl-3,7,13-trioxo-12-(L-tyrosylamino)-1,4,8-triazacyclotridecane-5-carboxamide | C27H34N6O6

(2S,5S,12R)-2-Benzyl-3,7,13-trioxo-12-(L-tyrosylamino)-1,4,8-triazacyclotridecane-5-carboxamide

  • Molecular FormulaC27H34N6O6
  • Average mass538.596 Da
  • Monoisotopic mass538.253967 Da
  • ChemSpider ID111995

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2S,5S,12R)-2-Benzyl-3,7,13-trioxo-12-(L-tyrosylamino)-1,4,8-triazacyclotridecan-5-carboxamid [German] [ACD/IUPAC Name]
(2S,5S,12R)-2-Benzyl-3,7,13-trioxo-12-(L-tyrosylamino)-1,4,8-triazacyclotridecane-5-carboxamide [ACD/IUPAC Name]
(2S,5S,12R)-2-Benzyl-3,7,13-trioxo-12-(L-tyrosylamino)-1,4,8-triazacyclotridécane-5-carboxamide [French] [ACD/IUPAC Name]
1,4,8-Triazacyclotridecane-5-carboxamide, 12-[[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3,7,13-trioxo-2-(phenylmethyl)-, (2S,5S,12R)- [ACD/Index Name]
(2S,5S,12R)-12-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]-2-benzyl-3,7,13-trioxo-1,4,8-triazacyclotridecane-5-carboxamide
1,4,8-Triazacyclotridecane-5-carboxamide, 12-((2-amino-3-(4-hydroxyphenyl)-1-oxopropyl)amino)-3,7,13-trioxo-2-(phenylmethyl)-, (2S-(2R*,5R*,12S*,(R*)))-
12-[2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-2-benzyl-3,7,13-trioxo-1,4,8triaza-cyclotridecane-5-carboxylic acid amide
96382-72-8 [RN]
Cyclo(tyr-orn-phe-asp-NH2)
Cyclo(tyrosyl-ornithyl-phenylalanyl-aspartamide)
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 1060.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 160.7±3.0 kJ/mol
Flash Point: 595.2±34.3 °C
Index of Refraction: 1.641
Molar Refractivity: 142.8±0.4 cm3
#H bond acceptors: 12
#H bond donors: 9
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: -1.49
ACD/LogD (pH 5.5): -2.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.68
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.08
Polar Surface Area: 206 Å2
Polarizability: 56.6±0.5 10-24cm3
Surface Tension: 72.3±5.0 dyne/cm
Molar Volume: 395.9±5.0 cm3

Click to predict properties on the Chemicalize site


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