ChemSpider 2D Image | N-({31-Amino-7,22-bis(4-aminobutyl)-39-benzyl-4-(2-carboxyethyl)-10,19-bis(carboxymethyl)-42-(4-hydroxybenzyl)-13-(1-hydroxyethyl)-28-(hydroxymethyl)-45-isobutyl-16-[2-(methylsulfanyl)ethyl]-3,6,9,12, 15,18,21,24,27,30,38,41,44,47-tetradecaoxo-33,34,49,50-tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecaazabicyclo[23.22.4]henpentacont-36-yl}carbonyl)histidylglutaminyl-alpha-aspartylvalylis oleucyltryptophan | C110H159N27O34S5

N-({31-Amino-7,22-bis(4-aminobutyl)-39-benzyl-4-(2-carboxyethyl)-10,19-bis(carboxymethyl)-42-(4-hydroxybenzyl)-13-(1-hydroxyethyl)-28-(hydroxymethyl)-45-isobutyl-16-[2-(methylsulfanyl)ethyl]-3,6,9,12, 15,18,21,24,27,30,38,41,44,47-tetradecaoxo-33,34,49,50-tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecaazabicyclo[23.22.4]henpentacont-36-yl}carbonyl)histidylglutaminyl-α-aspartylvalylis oleucyltryptophan

  • Molecular FormulaC110H159N27O34S5
  • Average mass2563.925 Da
  • Monoisotopic mass2562.014648 Da
  • ChemSpider ID34560940

More details:

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

N-({31-Amino-7,22-bis(4-aminobutyl)-39-benzyl-4-(2-carboxyethyl)-10,19-bis(carboxymethyl)-42-(4-hydroxybenzyl)-13-(1-hydroxyethyl)-28-(hydroxymethyl)-45-isobutyl-16-[2-(methylsulfanyl)ethyl]-3,6,9,12, ;15,18,21,24,27,30,38,41,44,47-tetradecaoxo-33,34,49,50-tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecaazabicyclo[23.22.4]henpentacont-36-yl}carbonyl)histidylglutaminyl-α-asparagylvalyli soleucyltryptophan [German] [ACD/IUPAC Name]
N-({31-Amino-7,22-bis(4-aminobutyl)-39-benzyl-4-(2-carboxyethyl)-10,19-bis(carboxymethyl)-42-(4-hydroxybenzyl)-13-(1-hydroxyethyl)-28-(hydroxymethyl)-45-isobutyl-16-[2-(methylsulfanyl)ethyl]-3,6,9,12, ;15,18,21,24,27,30,38,41,44,47-tetradecaoxo-33,34,49,50-tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecaazabicyclo[23.22.4]henpentacont-36-yl}carbonyl)histidylglutaminyl-α-aspartylvalylis oleucyltryptophan [ACD/IUPAC Name]
N-({31-Amino-7,22-bis(4-aminobutyl)-39-benzyl-4-(2-carboxyéthyl)-10,19-bis(carboxyméthyl)-42-(4-hydroxybenzyl)-13-(1-hydroxyéthyl)-28-(hydroxyméthyl)-45-isobutyl-16-[2-(méthylsulfanyl)éthyl]-3,6,9,12, ;15,18,21,24,27,30,38,41,44,47-tétradécaoxo-33,34,49,50-tétrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tétradécaazabicyclo[23.22.4]hénpentacont-36-yl}carbonyl)histidylglutaminyl-α-aspartylvalylis oleucyltryptophane [French] [ACD/IUPAC Name]
Tryptophan, N-[[31-amino-7,22-bis(4-aminobutyl)-4-(2-carboxyethyl)-10,19-bis(carboxymethyl)-13-(1-hydroxyethyl)-28-(hydroxymethyl)-42-[(4-hydroxyphenyl)methyl]-45-(2-methylpropyl)-16-[2-(methylthio)et ;hyl]-3,6,9,12,15,18,21,24,27,30,38,41,44,47-tetradecaoxo-39-(phenylmethyl)-33,34,49,50-tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecaazabicyclo[23.22.4]henpentacont-36-yl]carbonyl]histidyl 
glutaminyl-α-aspartylvalylisoleucyl- [ACD/Index Name]
116303-65-2 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 2570.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 491.4±3.0 kJ/mol
Flash Point: 1508.1±34.3 °C
Index of Refraction: 1.563
Molar Refractivity: 641.3±0.3 cm3
#H bond acceptors: 61
#H bond donors: 38
#Freely Rotating Bonds: 51
#Rule of 5 Violations: 3
ACD/LogP: -3.68
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 1121 Å2
Polarizability: 254.2±0.5 10-24cm3
Surface Tension: 53.5±3.0 dyne/cm
Molar Volume: 1974.8±3.0 cm3

Click to predict properties on the Chemicalize site


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