ChemSpider 2D Image | (4R)-4-[[(2S)-2-[[2-(1-amino-2-methyl-butyl)4,5-dihydrothiazole-4-carbonyl]amino]-4-methyl-pentanoyl]amino]-5-[[(1S,2S)-1-[[(3R,6S,9S,12R,15S,18R,21S)-3-(2-amino-2-oxo-ethyl)-18-(3-aminopropyl)-12-benzyl-6-(carboxymethyl)-9-(3H-imidazol-4-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-15-sec-butyl-1,4,7,10,13,16,19-heptazacyclopentacos-21-yl]carbamoyl]-2-methyl-butyl]amino]-5-oxo-pentanoic acid | C66H103N17O16S

(4R)-4-[[(2S)-2-[[2-(1-amino-2-methyl-butyl)4,5-dihydrothiazole-4-carbonyl]amino]-4-methyl-pentanoyl]amino]-5-[[(1S,2S)-1-[[(3R,6S,9S,12R,15S,18R,21S)-3-(2-amino-2-oxo-ethyl)-18-(3-aminopropyl)-12-benzyl-6-(carboxymethyl)-9-(3H-imidazol-4-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-15-sec-butyl-1,4,7,10,13,16,19-heptazacyclopentacos-21-yl]carbamoyl]-2-methyl-butyl]amino]-5-oxo-pentanoic acid

  • Molecular FormulaC66H103N17O16S
  • Average mass1422.693 Da
  • Monoisotopic mass1421.748901 Da
  • ChemSpider ID8278545
  • defined stereocentres - 12 of 15 defined stereocentres


More details:






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

N-{[2-(1-Amino-2-methylbutyl)-4,5-dihydro-1,3-thiazol-4-yl]carbonyl}-L-leucyl-D-α-glutamyl-N-[(3R,6S,9S,12R,15S,18R,21S)-3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-12-benzyl-15-[(2S)-2-butanyl]-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]-L-isoleucinamid [German] [ACD/IUPAC Name]
N-{[2-(1-Amino-2-méthylbutyl)-4,5-dihydro-1,3-thiazol-4-yl]carbonyl}-L-leucyl-D-α-glutamyl-N-[(3R,6S,9S,12R,15S,18R,21S)-3-(2-amino-2-oxoéthyl)-18-(3-aminopropyl)-12-benzyl-15-[(2S)-2-butanyl]-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]-L-isoleucinamide [French] [ACD/IUPAC Name]

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

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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