ChemSpider 2D Image | N-({2-[(1S,2S)-1-Amino-2-methylbutyl]-4,5-dihydro-1,3-thiazol-5-yl}carbonyl)-L-leucyl-5-oxidanidyl-5-oxidanylidene-D-norvalyl-N-[(3S,6R,9S,12R,15S,18R,21S)-3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-12 -benzyl-15-[(2R)-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]-L-alloisoleucinamide | C66H102N17O16S

N-({2-[(1S,2S)-1-Amino-2-methylbutyl]-4,5-dihydro-1,3-thiazol-5-yl}carbonyl)-L-leucyl-5-oxidanidyl-5-oxidanylidene-D-norvalyl-N-[(3S,6R,9S,12R,15S,18R,21S)-3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-12 -benzyl-15-[(2R)-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]-L-alloisoleucinamide

  • Molecular FormulaC66H102N17O16S
  • Average mass1421.686 Da
  • Monoisotopic mass1420.741699 Da
  • ChemSpider ID76713521

  • Charge - Charge

    defined stereocentres - 14 of 15 defined stereocentres

More details:

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

L-Alloisoleucinamide, N-[[2-[(1S,2S)-1-amino-2-methylbutyl]-4,5-dihydro-5-thiazolyl]carbonyl]-L-leucyl-D-α-glutamyl-N-[(3S,6R,9S,12R,15S,18R,21S)-3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-6-(carbo xymethyl)-9-(1H-imidazol-4-ylmethyl)-15-[(1R)-1-methylpropyl]-2,5,8,11,14,17,20-heptaoxo-12-(phenylmethyl)-1,4,7,10,13,16,19-heptaazacyclopentacos-21-yl]-, ion(1-) [ACD/Index Name]
N-({2-[(1S,2S)-1-Amino-2-methylbutyl]-4,5-dihydro-1,3-thiazol-5-yl}carbonyl)-L-leucyl-5-oxidanidyl-5-oxidanylidene-D-norvalyl-N-[(3S,6R,9S,12R,15S,18R,21S)-3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-12 -benzyl-15-[(2R)-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]-L-alloisoleucinamide [ACD/IUPAC Name]
N-({2-[(1S,2S)-1-Amino-2-méthylbutyl]-4,5-dihydro-1,3-thiazol-5-yl}carbonyl)-L-leucyl-5-oxydanidyl-5-oxydanylidène-D-norvalyl-N-[(3S,6R,9S,12R,15S,18R,21S)-3-(2-amino-2-oxoéthyl)-18-(3-aminopropyl)-12 -benzyl-15-[(2R)-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]-L-alloisoleucinamide [French] [ACD/IUPAC Name]

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

Density:
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:
Molar Refractivity:
#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: 559 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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