ChemSpider 2D Image | N~2~-({(1R,4S,7S,13S,16S,22S,25S,28R,31S,34S,40R,47S,50R)-50-Amino-4-(4-aminobutyl)-47-(2-amino-2-oxoethyl)-34,37-bis(3-carbamimidamidopropyl)-16-(2-carboxyethyl)-19-[(1R)-1-hydroxyethyl]-25-isobutyl-
7,22,31-trimethyl-2,5,8,14,17,20,23,26,29,32,35,38,46,49-tetradecaoxo-42,43,52,53-tetrathia-3,6,9,15,18,21,24,27,30,33,36,39,45,48-tetradecaazatricyclo[26.16.10.0~9,13~]tetrapentacont-40-yl}carbonyl)-
L-glutaminyl-L-glutaminyl-L-histidinamide | C79H131N31O24S4

N2-({(1R,4S,7S,13S,16S,22S,25S,28R,31S,34S,40R,47S,50R)-50-Amino-4-(4-aminobutyl)-47-(2-amino-2-oxoethyl)-34,37-bis(3-carbamimidamidopropyl)-16-(2-carboxyethyl)-19-[(1R)-1-hydroxyethyl]-25-isobutyl- 7,22,31-trimethyl-2,5,8,14,17,20,23,26,29,32,35,38,46,49-tetradecaoxo-42,43,52,53-tetrathia-3,6,9,15,18,21,24,27,30,33,36,39,45,48-tetradecaazatricyclo[26.16.10.09,13]tetrapentacont-40-yl}carbonyl)- L-glutaminyl-L-glutaminyl-L-histidinamide

  • Molecular FormulaC79H131N31O24S4
  • Average mass2027.339 Da
  • Monoisotopic mass2025.886597 Da
  • ChemSpider ID23975893
  • defined stereocentres - 16 of 19 defined stereocentres


More details:






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

L-Histidinamide, N2-[[(3S,9S,12S,15R,18S,21S,27R,32R,35S,38S,43aS,46S,49R)-49-amino-35-(4-aminobutyl)-21,24-bis[3-[(aminoiminomethyl)amino]propyl]-46-(2-amino-2-oxoethyl)-3-(2-carboxyethyl)tetracont ahydro-6-[(1R)-1-hydroxyethyl]-9,18,38-trimethyl-12-(2-methylpropyl)-1,4,7,10,13,16,19,22,25,33,36,39,45,48-tetradecaoxo-32,15-(iminoethanoiminopropanodithiomethano)-31H-pyrrolo[2,1-e1][1,2,5,8,11,1 4,17,20,23,26,29,32,35,38]dithiadodecaazacyc [ACD/Index Name]
N2-({(1R,4S,7S,13S,16S,22S,25S,28R,31S,34S,40R,47S,50R)-50-Amino-4-(4-aminobutyl)-47-(2-amino-2-oxoethyl)-34,37-bis(3-carbamimidamidopropyl)-16-(2-carboxyethyl)-19-[(1R)-1-hydroxyethyl]-25-isobutyl- 7,22,31-trimethyl-2,5,8,14,17,20,23,26,29,32,35,38,46,49-tetradecaoxo-42,43,52,53-tetrathia-3,6,9,15,18,21,24,27,30,33,36,39,45,48-tetradecaazatricyclo[26.16.10.09,13]tetrapentacont-40-yl}carbonyl)-
 L-glutaminyl-L-glutaminyl-L-histidinamid [German] [ACD/IUPAC Name]
N2-({(1R,4S,7S,13S,16S,22S,25S,28R,31S,34S,40R,47S,50R)-50-Amino-4-(4-aminobutyl)-47-(2-amino-2-oxoethyl)-34,37-bis(3-carbamimidamidopropyl)-16-(2-carboxyethyl)-19-[(1R)-1-hydroxyethyl]-25-isobutyl- 7,22,31-trimethyl-2,5,8,14,17,20,23,26,29,32,35,38,46,49-tetradecaoxo-42,43,52,53-tetrathia-3,6,9,15,18,21,24,27,30,33,36,39,45,48-tetradecaazatricyclo[26.16.10.09,13]tetrapentacont-40-yl}carbonyl)-
 L-glutaminyl-L-glutaminyl-L-histidinamide [ACD/IUPAC Name]
N2-({(1R,4S,7S,13S,16S,22S,25S,28R,31S,34S,40R,47S,50R)-50-Amino-4-(4-aminobutyl)-47-(2-amino-2-oxoéthyl)-34,37-bis(3-carbamimidamidopropyl)-16-(2-carboxyéthyl)-19-[(1R)-1-hydroxyéthyl]-25-isobutyl- 7,22,31-triméthyl-2,5,8,14,17,20,23,26,29,32,35,38,46,49-tétradécaoxo-42,43,52,53-tétrathia-3,6,9,15,18,21,24,27,30,33,36,39,45,48-tétradécaazatricyclo[26.16.10.09,13]tétrapentacont-40-yl}carbonyl)-
 L-glutaminyl-L-glutaminyl-L-histidinamide [French] [ACD/IUPAC Name]
24345-16-2 [RN]
Apamin

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.724
Molar Refractivity: 491.2±0.5 cm3
#H bond acceptors: 55
#H bond donors: 39
#Freely Rotating Bonds: 37
#Rule of 5 Violations: 3
ACD/LogP: -14.24
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: 1022 Å2
Polarizability: 194.7±0.5 10-24cm3
Surface Tension: 77.5±7.0 dyne/cm
Molar Volume: 1238.9±7.0 cm3

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