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

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

  • Molecular FormulaC66H103N17O16S
  • Average mass1422.693 Da
  • Monoisotopic mass1421.748901 Da
  • ChemSpider ID32697240

  • defined stereocentres - 12 of 15 defined stereocentres

More details:

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

L-Isoleucinamide, N-[[2-(1-amino-2-methylbutyl)-4,5-dihydro-4-thiazolyl]carbonyl]leucyl-D-α-glutamyl-N-[(2S,5R,8S,11R,14S,17R,20S)-2-(2-amino-2-oxoethyl)-17-(3-aminopropyl)-5-(carboxymethyl)-2-for myl-8-(1H-imidazol-5-ylmethyl)-14-[(1S)-1-methylpropyl]-4,7,10,13,16,19-hexaoxo-11-(phenylmethyl)-1,3,6,9,12,15,18-heptaazacyclotetracos-20-yl]- [ACD/Index Name]
N-{[2-(1-Amino-2-methylbutyl)-4,5-dihydro-1,3-thiazol-4-yl]carbonyl}leucyl-D-α-glutamyl-N-[(2S,5R,8S,11R,14S,17R,20S)-2-(2-amino-2-oxoethyl)-17-(3-aminopropyl)-11-benzyl-14-[(2S)-2-butanyl]-5-(car boxymethyl)-2-formyl-8-(1H-imidazol-5-ylmethyl)-4,7,10,13,16,19-hexaoxo-1,3,6,9,12,15,18-heptaazacyclotetracosan-20-yl]-L-isoleucinamid [German] [ACD/IUPAC Name]
N-{[2-(1-Amino-2-methylbutyl)-4,5-dihydro-1,3-thiazol-4-yl]carbonyl}leucyl-D-α-glutamyl-N-[(2S,5R,8S,11R,14S,17R,20S)-2-(2-amino-2-oxoethyl)-17-(3-aminopropyl)-11-benzyl-14-[(2S)-2-butanyl]-5-(car boxymethyl)-2-formyl-8-(1H-imidazol-5-ylmethyl)-4,7,10,13,16,19-hexaoxo-1,3,6,9,12,15,18-heptaazacyclotetracosan-20-yl]-L-isoleucinamide [ACD/IUPAC Name]
N-{[2-(1-Amino-2-méthylbutyl)-4,5-dihydro-1,3-thiazol-4-yl]carbonyl}leucyl-D-α-glutamyl-N-[(2S,5R,8S,11R,14S,17R,20S)-2-(2-amino-2-oxoéthyl)-17-(3-aminopropyl)-11-benzyl-14-[(2S)-2-butanyl]-5-(car boxyméthyl)-2-formyl-8-(1H-imidazol-5-ylméthyl)-4,7,10,13,16,19-hexaoxo-1,3,6,9,12,15,18-heptaazacyclotétracosan-20-yl]-L-isoleucinamide [French] [ACD/IUPAC Name]
1405-87-4 [RN]
215-786-2 [EINECS]
CP0175000
MFCD00062640 [MDL number]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 1718.5±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 286.5±3.0 kJ/mol
    Flash Point: 993.1±34.3 °C
    Index of Refraction: 1.652
    Molar Refractivity: 365.5±0.5 cm3
    #H bond acceptors: 33
    #H bond donors: 20
    #Freely Rotating Bonds: 32
    #Rule of 5 Violations: 3
    ACD/LogP: -1.15
    ACD/LogD (pH 5.5): -6.40
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -4.64
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 556 Å2
    Polarizability: 144.9±0.5 10-24cm3
    Surface Tension: 59.5±7.0 dyne/cm
    Molar Volume: 999.8±7.0 cm3

    Click to predict properties on the Chemicalize site


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