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

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

  • Molecular FormulaC66H103N17O16S
  • Average mass1422.693 Da
  • Monoisotopic mass1421.748901 Da
  • ChemSpider ID26637894
  • defined stereocentres - 15 of 15 defined stereocentres


More details:






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

D-Alloisoleucinamide, N-[[(4S)-2-[(1R,2S)-1-amino-2-methylbutyl]-4,5-dihydro-4-thiazolyl]carbonyl]-D-leucyl-L-α-glutamyl-N-[(3R,6S,9R,12S,15R,18S,21R)-3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-6-( carboxymethyl)-9-(1H-imidazol-4-ylmethyl)-15-[(1S)-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-({(4S)-2-[(1R,2S)-1-Amino-2-methylbutyl]-4,5-dihydro-1,3-thiazol-4-yl}carbonyl)-D-leucyl-L-α-glutamyl-N-[(3R,6S,9R,12S,15R,18S,21R)-3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-12-benzyl-15-[(2S)-2 -butanyl]-6-(carboxymethyl)-9-(1H-imidazol-4-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclopentacosan-21-yl]-D-alloisoleucinamid [German] [ACD/IUPAC Name]
N-({(4S)-2-[(1R,2S)-1-Amino-2-methylbutyl]-4,5-dihydro-1,3-thiazol-4-yl}carbonyl)-D-leucyl-L-α-glutamyl-N-[(3R,6S,9R,12S,15R,18S,21R)-3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-12-benzyl-15-[(2S)-2 -butanyl]-6-(carboxymethyl)-9-(1H-imidazol-4-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclopentacosan-21-yl]-D-alloisoleucinamide [ACD/IUPAC Name]
N-({(4S)-2-[(1R,2S)-1-Amino-2-méthylbutyl]-4,5-dihydro-1,3-thiazol-4-yl}carbonyl)-D-leucyl-L-α-glutamyl-N-[(3R,6S,9R,12S,15R,18S,21R)-3-(2-amino-2-oxoéthyl)-18-(3-aminopropyl)-12-benzyl-15-[(2S)-2 -butanyl]-6-(carboxyméthyl)-9-(1H-imidazol-4-ylméthyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclopentacosan-21-yl]-D-alloisoleucinamide [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): -6.84
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.77
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

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