ChemSpider 2D Image | N-(3-Methylbutanoyl)-L-valyl-N-[1-({(2S)-1-[(1-carboxy-2-hydroxy-5-methyl-3-hexanyl)amino]-1-oxo-2-propanyl}amino)-3-hydroxy-6-methyl-1-oxo-4-heptanyl]-L-valinamide | C34H63N5O9

N-(3-Methylbutanoyl)-L-valyl-N-[1-({(2S)-1-[(1-carboxy-2-hydroxy-5-methyl-3-hexanyl)amino]-1-oxo-2-propanyl}amino)-3-hydroxy-6-methyl-1-oxo-4-heptanyl]-L-valinamide

  • Molecular FormulaC34H63N5O9
  • Average mass685.892 Da
  • Monoisotopic mass685.462585 Da
  • ChemSpider ID4575330

  • defined stereocentres - 3 of 7 defined stereocentres

More details:

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

L-Valinamide, N-(3-methyl-1-oxobutyl)-L-valyl-N-[4-[[(1S)-2-[[1-(2-carboxy-1-hydroxyethyl)-3-methylbutyl]amino]-1-methyl-2-oxoethyl]amino]-2-hydroxy-1-(2-methylpropyl)-4-oxobutyl]- [ACD/Index Name]
N-(3-Methylbutanoyl)-L-valyl-N-[1-({(2S)-1-[(1-carboxy-2-hydroxy-5-methyl-3-hexanyl)amino]-1-oxo-2-propanyl}amino)-3-hydroxy-6-methyl-1-oxo-4-heptanyl]-L-valinamid [German] [ACD/IUPAC Name]
N-(3-Methylbutanoyl)-L-valyl-N-[1-({(2S)-1-[(1-carboxy-2-hydroxy-5-methyl-3-hexanyl)amino]-1-oxo-2-propanyl}amino)-3-hydroxy-6-methyl-1-oxo-4-heptanyl]-L-valinamide [ACD/IUPAC Name]
N-(3-Méthylbutanoyl)-L-valyl-N-[1-({(2S)-1-[(1-carboxy-2-hydroxy-5-méthyl-3-hexanyl)amino]-1-oxo-2-propanyl}amino)-3-hydroxy-6-méthyl-1-oxo-4-heptanyl]-L-valinamide [French] [ACD/IUPAC Name]
N-(3-methylbutanoyl)-L-valyl-N-[1-({(2S)-1-[(1-carboxy-2-hydroxy-5-methylhexan-3-yl)amino]-1-oxopropan-2-yl}amino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]-L-valinamide
3-Hydroxy-4-[(S)-2-(3-hydroxy-6-methyl-4-{(S)-3-methyl-2-[(S)-3-methyl-2-(3-methyl-butyrylamino)-butyrylamino]-butyrylamino}-heptanoylamino)-propionylamino]-6-methyl-heptanoic acid
Pepstatin A

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

C00773 [DBID]
EPA Pesticide Chemical Code 079011 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 997.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 164.9±6.0 kJ/mol
Flash Point: 557.1±34.3 °C
Index of Refraction: 1.504
Molar Refractivity: 181.8±0.3 cm3
#H bond acceptors: 14
#H bond donors: 8
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 3
ACD/LogP: 2.16
ACD/LogD (pH 5.5): 0.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.17
ACD/LogD (pH 7.4): -1.60
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 223 Å2
Polarizability: 72.1±0.5 10-24cm3
Surface Tension: 43.3±3.0 dyne/cm
Molar Volume: 613.6±3.0 cm3

Click to predict properties on the Chemicalize site


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