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Search term: ULFMKFVDDHEQHV (Found by InChIKey (skeleton match))
ChemSpider 2D Image | N-[(2R)-2-[(2S)-2-[(tert-butoxycarbonyl)amino]-3-(1H-indol-3-yl)propanoyl]-6-{[(2-methylphenyl)carbamoyl]amino}hexanoyl]-L-alpha-aspartyl-Nalpha-methyl-L-phenylalaninamide | C44H55N7O9

N-[(2R)-2-[(2S)-2-[(tert-butoxycarbonyl)amino]-3-(1H-indol-3-yl)propanoyl]-6-{[(2-methylphenyl)carbamoyl]amino}hexanoyl]-L-α-aspartyl-Nα-methyl-L-phenylalaninamide

  • Molecular FormulaC44H55N7O9
  • Average mass825.949 Da
  • Monoisotopic mass825.406128 Da
  • ChemSpider ID23238999

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

L-Phenylalaninamide, N-[(2R)-2-[(2S)-2-[[(1,1-dimethylethoxy)carbonyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]-6-[[[(2-methylphenyl)amino]carbonyl]amino]-1-oxohexyl]-L-α-aspartyl-Nα-methyl- [ACD/Index Name]
N-[(2R)-2-[(2S)-2-[(tert-butoxycarbonyl)amino]-3-(1H-indol-3-yl)propanoyl]-6-{[(2-methylphenyl)carbamoyl]amino}hexanoyl]-L-α-aspartyl-Nα-methyl-L-phenylalaninamide
N-[(2R)-2-[(2S)-3-(1H-Indol-3-yl)-2-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)propanoyl]-6-{[(2-methylphenyl)carbamoyl]amino}hexanoyl]-L-α-asparagyl-Nα-methyl-L-phenylalaninamid [German] [ACD/IUPAC Name]
N-[(2R)-2-[(2S)-3-(1H-Indol-3-yl)-2-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)propanoyl]-6-{[(2-methylphenyl)carbamoyl]amino}hexanoyl]-L-α-aspartyl-Nα-methyl-L-phenylalaninamide [ACD/IUPAC Name]
N-[(2R)-2-[(2S)-3-(1H-Indol-3-yl)-2-({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)propanoyl]-6-{[(2-méthylphényl)carbamoyl]amino}hexanoyl]-L-α-aspartyl-Nα-méthyl-L-phénylalaninamide [French] [ACD/IUPAC Name]
(S)-3-[(R)-2-[(S)-2-tert-Butoxycarbonylamino-3-(1H-indol-3-yl)-propionyl]-6-(3-o-tolyl-ureido)-hexanoylamino]-N-((S)-1-carbamoyl-2-phenyl-ethyl)-N-methyl-succinamic acid

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1074.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 165.0±3.0 kJ/mol
Flash Point: 603.7±34.3 °C
Index of Refraction: 1.616
Molar Refractivity: 225.2±0.3 cm3
#H bond acceptors: 16
#H bond donors: 8
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 4
ACD/LogP: 7.05
ACD/LogD (pH 5.5): 4.61
ACD/BCF (pH 5.5): 1000.18
ACD/KOC (pH 5.5): 2292.86
ACD/LogD (pH 7.4): 2.82
ACD/BCF (pH 7.4): 16.04
ACD/KOC (pH 7.4): 36.78
Polar Surface Area: 242 Å2
Polarizability: 89.3±0.5 10-24cm3
Surface Tension: 58.3±3.0 dyne/cm
Molar Volume: 644.8±3.0 cm3

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