ChemSpider 2D Image | (6S,9S,12S)-9-(4-Aminobutyl)-5,5-dimethyl-8,11-dioxo-12-(L-tyrosylamino)-1,4-dithia-7,10-diazacyclotridecane-6-carboxamide | C25H40N6O5S2

(6S,9S,12S)-9-(4-Aminobutyl)-5,5-dimethyl-8,11-dioxo-12-(L-tyrosylamino)-1,4-dithia-7,10-diazacyclotridecane-6-carboxamide

  • Molecular FormulaC25H40N6O5S2
  • Average mass568.752 Da
  • Monoisotopic mass568.250183 Da
  • ChemSpider ID9494042

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(6S,9S,12S)-9-(4-Aminobutyl)-5,5-dimethyl-8,11-dioxo-12-(L-tyrosylamino)-1,4-dithia-7,10-diazacyclotridecan-6-carboxamid [German] [ACD/IUPAC Name]
(6S,9S,12S)-9-(4-Aminobutyl)-5,5-dimethyl-8,11-dioxo-12-(L-tyrosylamino)-1,4-dithia-7,10-diazacyclotridecane-6-carboxamide [ACD/IUPAC Name]
(6S,9S,12S)-9-(4-Aminobutyl)-5,5-diméthyl-8,11-dioxo-12-(L-tyrosylamino)-1,4-dithia-7,10-diazacyclotridécane-6-carboxamide [French] [ACD/IUPAC Name]
1,4-Dithia-7,10-diazacyclotridecane-6-carboxamide, 9-(4-aminobutyl)-12-[[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-5,5-dimethyl-8,11-dioxo-, (6S,9S,12S)- [ACD/Index 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: 985.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 148.6±3.0 kJ/mol
Flash Point: 549.8±34.3 °C
Index of Refraction: 1.629
Molar Refractivity: 152.5±0.4 cm3
#H bond acceptors: 11
#H bond donors: 10
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: -0.63
ACD/LogD (pH 5.5): -4.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.32
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 253 Å2
Polarizability: 60.4±0.5 10-24cm3
Surface Tension: 69.4±5.0 dyne/cm
Molar Volume: 429.0±5.0 cm3

Click to predict properties on the Chemicalize site


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