ChemSpider 2D Image | (2s)-2-(3,3-Dimethylbutanoylamino)-N-[(2s)-1-[[(2s,3s)-3-Hydroxy-4-[(4-Iodophenyl)methylamino]-4-Oxo-Butan-2-Yl]amino]-1,4-Dioxo-4-Pyrrol-1-Yl-Butan-2-Yl]-3,3-Dimethyl-Butanamide | C31H44IN5O6

(2s)-2-(3,3-Dimethylbutanoylamino)-N-[(2s)-1-[[(2s,3s)-3-Hydroxy-4-[(4-Iodophenyl)methylamino]-4-Oxo-Butan-2-Yl]amino]-1,4-Dioxo-4-Pyrrol-1-Yl-Butan-2-Yl]-3,3-Dimethyl-Butanamide

  • Molecular FormulaC31H44IN5O6
  • Average mass709.615 Da
  • Monoisotopic mass709.233643 Da
  • ChemSpider ID26325207

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2s)-2-(3,3-Dimethylbutanoylamino)-N-[(2s)-1-[[(2s,3s)-3-Hydroxy-4-[(4-Iodophenyl)methylamino]-4-Oxo-Butan-2-Yl]amino]-1,4-Dioxo-4-Pyrrol-1-Yl-Butan-2-Yl]-3,3-Dimethyl-Butanamide
(2S,3S)-3-{[N-(3,3-Dimethylbutanoyl)-3-methyl-L-valyl-N,N-bis{1-[N-(3,3-dimethylbutanoyl)-3-methyl-L-valyl-N-{(1S,2S)-1-hydroxy-1-[N-(4-iodbenzyl)amid]-2-propanyl}-L-α-asparaginyl]-1H-pyrrol-2-yl} -L-asparaginyl]amino}-2-hydroxy-N-(4-iodbenzyl)butanamid [German] [ACD/IUPAC Name]
(2S,3S)-3-{[N-(3,3-Dimethylbutanoyl)-3-methyl-L-valyl-N,N-bis{1-[N-(3,3-dimethylbutanoyl)-3-methyl-L-valyl-N-{(1S,2S)-1-hydroxy-1-[N-(4-iodobenzyl)amide]-2-propanyl}-L-α-asparaginyl]-1H-pyrrol-2-y l}-L-asparaginyl]amino}-2-hydroxy-N-(4-iodobenzyl)butanamide [ACD/IUPAC Name]
(2S,3S)-3-{[N-(3,3-Diméthylbutanoyl)-3-méthyl-L-valyl-N,N-bis{1-[N-(3,3-diméthylbutanoyl)-3-méthyl-L-valyl-N-{(1S,2S)-1-hydroxy-1-[N-(4-iodobenzyl)amide]-2-propanyl}-L-α-asparaginyl]-1H-pyrrol-2-y l}-L-asparaginyl]amino}-2-hydroxy-N-(4-iodobenzyl)butanamide [French] [ACD/IUPAC Name]
1H-Pyrrole-1-butanamide, α-[[(2S)-2-[(3,3-dimethyl-1-oxobutyl)amino]-3,3-dimethyl-1-oxobutyl]amino]-N-[(1S,2S)-2-hydroxy-3-[[(4-iodophenyl)methyl]amino]-1-methyl-3-oxopropyl]-γ-oxo-, (αS)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 934.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 142.4±3.0 kJ/mol
Flash Point: 519.1±34.3 °C
Index of Refraction: 1.599
Molar Refractivity: 174.0±0.5 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 4
ACD/LogP: 5.91
ACD/LogD (pH 5.5): 4.03
ACD/BCF (pH 5.5): 681.51
ACD/KOC (pH 5.5): 3711.26
ACD/LogD (pH 7.4): 4.03
ACD/BCF (pH 7.4): 681.50
ACD/KOC (pH 7.4): 3711.22
Polar Surface Area: 159 Å2
Polarizability: 69.0±0.5 10-24cm3
Surface Tension: 46.4±7.0 dyne/cm
Molar Volume: 509.2±7.0 cm3

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