ChemSpider 2D Image | N~2~-{[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-16-(4-hydroxybenzyl)-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-3,3-dimethyl-6,9,12,15,18-pentaoxo-19-(D-phenylalanylamino)-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-L-alpha-asparagine | C51H67N11O12S2

N2-{[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-16-(4-hydroxybenzyl)-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-3,3-dimethyl-6,9,12,15,18-pentaoxo-19-(D-phenylalanylamino)-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-L-α-asparagine

  • Molecular FormulaC51H67N11O12S2
  • Average mass1090.274 Da
  • Monoisotopic mass1089.441162 Da
  • ChemSpider ID23160620

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

N2-{[(4R,7S,10S,13S,16S,19R)-10-(4-Aminobutyl)-16-(4-hydroxybenzyl)-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-3,3-dimethyl-6,9,12,15,18-pentaoxo-19-(D-phenylalanylamino)-1,2-dithia-5,8,11,14, 17-pentaazacycloicosan-4-yl]carbonyl}-L-α-asparagin [German] [ACD/IUPAC Name]
N2-{[(4R,7S,10S,13S,16S,19R)-10-(4-Aminobutyl)-16-(4-hydroxybenzyl)-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-3,3-dimethyl-6,9,12,15,18-pentaoxo-19-(D-phenylalanylamino)-1,2-dithia-5,8,11,14, 17-pentaazacycloicosan-4-yl]carbonyl}-L-α-asparagine [ACD/IUPAC Name]
N2-{[(4R,7S,10S,13S,16S,19R)-10-(4-Aminobutyl)-16-(4-hydroxybenzyl)-7-[(1R)-1-hydroxyéthyl]-13-(1H-indol-3-ylméthyl)-3,3-diméthyl-6,9,12,15,18-pentaoxo-19-(D-phénylalanylamino)-1,2-dithia-5,8,11,14, 17-pentaazacycloicosan-4-yl]carbonyl}-L-α-asparagine [French] [ACD/IUPAC Name]
N2-{[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-16-(4-hydroxybenzyl)-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-3,3-dimethyl-6,9,12,15,18-pentaoxo-19-(D-phenylalanylamino)-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-L-α-asparagine
D-Phec(-Cys-Tyr-D-Trp-Lys-Thr-Pen-)Asp-NH2

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1516.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 245.4±3.0 kJ/mol
Flash Point: 871.1±34.3 °C
Index of Refraction: 1.681
Molar Refractivity: 287.1±0.4 cm3
#H bond acceptors: 23
#H bond donors: 17
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 3
ACD/LogP: 1.25
ACD/LogD (pH 5.5): -2.99
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 443 Å2
Polarizability: 113.8±0.5 10-24cm3
Surface Tension: 84.0±5.0 dyne/cm
Molar Volume: 758.4±5.0 cm3

Click to predict properties on the Chemicalize site


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