ChemSpider 2D Image | (2S)-2-({[(3S,6S,9S,12S)-12-{[(2S)-4-{[(2R,3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]amino}-2-amino-4-oxobutanoyl]amino}-6-benzyl-9-(1H-indol-3-ylmethyl)-5,8,11, 14-tetraoxo-1,4,7,10-tetraazacyclotetradecan-3-yl]carbonyl}amino)-4-methylpentanoic acid | C45H60N10O14

(2S)-2-({[(3S,6S,9S,12S)-12-{[(2S)-4-{[(2R,3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]amino}-2-amino-4-oxobutanoyl]amino}-6-benzyl-9-(1H-indol-3-ylmethyl)-5,8,11, 14-tetraoxo-1,4,7,10-tetraazacyclotetradecan-3-yl]carbonyl}amino)-4-methylpentanoic acid

  • Molecular FormulaC45H60N10O14
  • Average mass965.016 Da
  • Monoisotopic mass964.429077 Da
  • ChemSpider ID2343247

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(2S)-2-({[(3S,6S,9S,12S)-12-{[(2S)-4-{[(2R,3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]amino}-2-amino-4-oxobutanoyl]amino}-6-benzyl-9-(1H-indol-3-ylmethyl)-5,8,11, 14-tetraoxo-1,4,7,10-tetraazacyclotetradecan-3-yl]carbonyl}amino)-4-methylpentanoic acid [ACD/IUPAC Name]
(2S)-2-({[(3S,6S,9S,12S)-12-{[(2S)-4-{[(2R,3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]amino}-2-amino-4-oxobutanoyl]amino}-6-benzyl-9-(1H-indol-3-ylmethyl)-5,8,11, 14-tetraoxo-1,4,7,10-tetraazacyclotetradecan-3-yl]carbonyl}amino)-4-methylpentansäure [German] [ACD/IUPAC Name]
Acide (2S)-2-({[(3S,6S,9S,12S)-12-{[(2S)-4-{[(2R,3R,4R,5S,6R)-3-acétamido-4,5-dihydroxy-6-(hydroxyméthyl)tétrahydro-2H-pyran-2-yl]amino}-2-amino-4-oxobutanoyl]amino}-6-benzyl-9-(1H-indol-3-ylméthyl)-5 ,8,11,14-tétraoxo-1,4,7,10-tétraazacyclotétradécan-3-yl]carbonyl}amino)-4-méthylpentanoïque [French] [ACD/IUPAC Name]
β-D-Glucopyranosylamine, 2-(acetylamino)-N-[(3S)-3-amino-4-[[(3S,6S,9S,12S)-3-[[[(1S)-1-carboxy-3-methylbutyl]amino]carbonyl]-9-(1H-indol-3-ylmethyl)-5,8,11,14-tetraoxo-6-(phenylmethyl)-1,4,7,10-te traazacyclotetradec-12-yl]amino]-1,4-dioxobutyl]-2-deoxy- [ACD/Index Name]
(2S)-2-[[(3S,6S,9S,12S)-12-[[(2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-amino-4-oxobutanoyl]amino]-9-(1H-indol-3-ylmethyl)-5,8,11,14-tetraoxo-6-(phenylmethyl)1,4,7,10-tetrazacyclotetradecane-3-carbonyl]amino]-4-methylpentanoic acid
183747-35-5 [RN]
C107754
cyclo(Asn(2-deoxy-2-AcNH-β-D-Glc)-Asp-Trp-Phe-Dap-Leu)cyclo(2β,5β)
Cyclo(N-(2-acetamido-2-deoxy-β-D-glucopyranosyl)-L-asparginyl-L-α-aspartyl-L-tryptophyl-L-phenylalanyl-L-2,3-diaminopropionyl-L-leucyl), cyclic(2-5)-peptide.
LS-55819
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MEN 11420 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 1515.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 245.1±3.0 kJ/mol
Flash Point: 870.3±34.3 °C
Index of Refraction: 1.660
Molar Refractivity: 243.9±0.4 cm3
#H bond acceptors: 24
#H bond donors: 15
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 3
ACD/LogP: -1.36
ACD/LogD (pH 5.5): -4.85
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.69
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 382 Å2
Polarizability: 96.7±0.5 10-24cm3
Surface Tension: 82.9±5.0 dyne/cm
Molar Volume: 660.6±5.0 cm3

Click to predict properties on the Chemicalize site


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