ChemSpider 2D Image | N-({(4R)-2-[(1R,2R)-1-Amino-2-methylbutyl]-4,5-dihydro-1,3-thiazol-4-yl}carbonyl)-L-leucyl-L-alpha-glutamyl-N-[(3R,6R,9R,12R,15R,18R,21R)-3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-12-benzyl-15-sec-but yl-6-(carboxymethyl)-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclopentacosan-21-yl]-D-isoleucinamide | C66H103N17O16S

N-({(4R)-2-[(1R,2R)-1-Amino-2-methylbutyl]-4,5-dihydro-1,3-thiazol-4-yl}carbonyl)-L-leucyl-L-α-glutamyl-N-[(3R,6R,9R,12R,15R,18R,21R)-3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-12-benzyl-15-sec-but yl-6-(carboxymethyl)-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclopentacosan-21-yl]-D-isoleucinamide

  • Molecular FormulaC66H103N17O16S
  • Average mass1422.693 Da
  • Monoisotopic mass1421.748901 Da
  • ChemSpider ID57530618

  • defined stereocentres - 14 of 15 defined stereocentres

More details:

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

D-Isoleucinamide, N-[[(4R)-2-[(1R,2R)-1-amino-2-methylbutyl]-4,5-dihydro-4-thiazolyl]carbonyl]-L-leucyl-L-α-glutamyl-N-[(3R,6R,9R,12R,15R,18R,21R)-3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-6-(carb oxymethyl)-9-(1H-imidazol-5-ylmethyl)-15-(1-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-12-(phenylmethyl)-1,4,7,10,13,16,19-heptaazacyclopentacos-21-yl]- [ACD/Index Name]
N-({(4R)-2-[(1R,2R)-1-Amino-2-methylbutyl]-4,5-dihydro-1,3-thiazol-4-yl}carbonyl)-L-leucyl-L-α-glutamyl-N-[(3R,6R,9R,12R,15R,18R,21R)-3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-12-benzyl-15-sec-but yl-6-(carboxymethyl)-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclopentacosan-21-yl]-D-isoleucinamid [German] [ACD/IUPAC Name]
N-({(4R)-2-[(1R,2R)-1-Amino-2-methylbutyl]-4,5-dihydro-1,3-thiazol-4-yl}carbonyl)-L-leucyl-L-α-glutamyl-N-[(3R,6R,9R,12R,15R,18R,21R)-3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-12-benzyl-15-sec-but yl-6-(carboxymethyl)-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclopentacosan-21-yl]-D-isoleucinamide [ACD/IUPAC Name]
N-({(4R)-2-[(1R,2R)-1-Amino-2-méthylbutyl]-4,5-dihydro-1,3-thiazol-4-yl}carbonyl)-L-leucyl-L-α-glutamyl-N-[(3R,6R,9R,12R,15R,18R,21R)-3-(2-amino-2-oxoéthyl)-18-(3-aminopropyl)-12-benzyl-15-sec-but yl-6-(carboxyméthyl)-9-(1H-imidazol-5-ylméthyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclopentacosan-21-yl]-D-isoleucinamide [French] [ACD/IUPAC Name]
22601-59-8 [RN]
bacitracin A

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1755.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 294.4±3.0 kJ/mol
Flash Point: 1015.5±34.3 °C
Index of Refraction: 1.655
Molar Refractivity: 365.0±0.5 cm3
#H bond acceptors: 33
#H bond donors: 20
#Freely Rotating Bonds: 31
#Rule of 5 Violations: 3
ACD/LogP: -2.21
ACD/LogD (pH 5.5): -6.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.32
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 556 Å2
Polarizability: 144.7±0.5 10-24cm3
Surface Tension: 59.5±7.0 dyne/cm
Molar Volume: 994.5±7.0 cm3

Click to predict properties on the Chemicalize site


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