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

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

  • Molecular FormulaC66H103N17O16S
  • Average mass1422.693 Da
  • Monoisotopic mass1421.748901 Da
  • ChemSpider ID388635

  • defined stereocentres - 11 of 15 defined stereocentres

More details:

Date of deprecation: 13:02, Feb 4, 2015
Reason for deprecation: Deprecate record: 4 undefined sterocentres

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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]- [ACD/Index Name]
L-Isoleucinamide, N-[[2-[(1S)-1-amino-2-methylbutyl]-4,5-dihydro-5-thiazolyl]carbonyl]leucyl-D-α-glutamyl-N-[(3S,6R,9S,12R,15S,18R,21S)-3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-6-(carboxymethyl)- 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]
L-isoleucinamide, N-[[2-[(1S)-1-amino-2-methylbutyl]-4,5-dihydro-5-thiazolyl]carbonyl]-L-leucyl-D-a-glutamyl-N-[(3S,6R,9S,12R,15S,18R,21S)-3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-6-(carboxymethyl)-9-(1H-imidazol-4-ylmethyl)-15-(1-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-12-(phenylmethyl)-1,4,7,10,13,16,19-heptaazacyclopentacos-21-yl]-
L-Isoleucinamide, N-[[2-[(1S)-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-(carboxymethy l)-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]- [ACD/Index Name]
L-Isoleucinamide, N-[[2-[(1S)-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-(carboxymethy l)-9-(1H-imidazol-5-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-({2-[(1S)-1-Amino-2-methylbutyl]-4,5-dihydro-1,3-thiazol-5-yl}carbonyl)leucyl-D-α-glutamyl-N-[(3S,6R,9S,12R,15S,18R,21S)-3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-12-benzyl-15-sec-butyl-6-(carbo xymethyl)-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-[(1S)-1-Amino-2-methylbutyl]-4,5-dihydro-1,3-thiazol-5-yl}carbonyl)leucyl-D-α-glutamyl-N-[(3S,6R,9S,12R,15S,18R,21S)-3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-12-benzyl-15-sec-butyl-6-(carbo xymethyl)-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclopentacosan-21-yl]-L-isoleucinamide [ACD/IUPAC Name]
N-({2-[(1S)-1-Amino-2-méthylbutyl]-4,5-dihydro-1,3-thiazol-5-yl}carbonyl)leucyl-D-α-glutamyl-N-[(3S,6R,9S,12R,15S,18R,21S)-3-(2-amino-2-oxoéthyl)-18-(3-aminopropyl)-12-benzyl-15-sec-butyl-6-(carbo xyméthyl)-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]
N-({2-[(1S)-1-amino-2-methylbutyl]-4,5-dihydro-1,3-thiazol-5-yl}carbonyl)-L-leucyl-D-a-glutamyl-N-[(3S,6R,9S,12R,15S,18R,21S)-3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-12-benzyl-15-(butan-2-yl)-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-isoleucinamide
N-({2-[(1S)-1-Amino-2-methylbutyl]-4,5-dihydro-1,3-thiazol-5-yl}carbonyl)-L-leucyl-D-α-glutamyl-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-isoleucinamid [German] [ACD/IUPAC Name]
More...

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

C15482 [DBID]
CHEBI:35862 [DBID]

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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