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Search term: XISJEIAEBUULQA-DKTARQFNSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | N-{[(2-Methyl-2-propanyl)oxy]carbonyl}-L-phenylalanyl-N-[3-hydroxy-1-({(2S)-1-[(2-hydroxy-1,2-diphenylethyl)amino]-4-methyl-1-oxo-2-pentanyl}amino)-6-methyl-1-oxo-4-heptanyl]-L-histidinamide | C48H65N7O8

N-{[(2-Methyl-2-propanyl)oxy]carbonyl}-L-phenylalanyl-N-[3-hydroxy-1-({(2S)-1-[(2-hydroxy-1,2-diphenylethyl)amino]-4-methyl-1-oxo-2-pentanyl}amino)-6-methyl-1-oxo-4-heptanyl]-L-histidinamide

  • Molecular FormulaC48H65N7O8
  • Average mass868.072 Da
  • Monoisotopic mass867.489441 Da
  • ChemSpider ID23148112

  • defined stereocentres - 3 of 7 defined stereocentres

More details:

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

L-Histidinamide, N-[(1,1-dimethylethoxy)carbonyl]-L-phenylalanyl-N-[2-hydroxy-4-[[(1S)-1-[[(2-hydroxy-1,2-diphenylethyl)amino]carbonyl]-3-methylbutyl]amino]-1-(2-methylpropyl)-4-oxobutyl]- [ACD/Index Name]
N-{[(2-Methyl-2-propanyl)oxy]carbonyl}-L-phenylalanyl-N-[3-hydroxy-1-({(2S)-1-[(2-hydroxy-1,2-diphenylethyl)amino]-4-methyl-1-oxo-2-pentanyl}amino)-6-methyl-1-oxo-4-heptanyl]-L-histidinamid [German] [ACD/IUPAC Name]
N-{[(2-Methyl-2-propanyl)oxy]carbonyl}-L-phenylalanyl-N-[3-hydroxy-1-({(2S)-1-[(2-hydroxy-1,2-diphenylethyl)amino]-4-methyl-1-oxo-2-pentanyl}amino)-6-methyl-1-oxo-4-heptanyl]-L-histidinamide [ACD/IUPAC Name]
N-{[(2-Méthyl-2-propanyl)oxy]carbonyl}-L-phénylalanyl-N-[3-hydroxy-1-({(2S)-1-[(2-hydroxy-1,2-diphényléthyl)amino]-4-méthyl-1-oxo-2-pentanyl}amino)-6-méthyl-1-oxo-4-heptanyl]-L-histidinamide [French] [ACD/IUPAC Name]
Boc-Phe-His-Sta-Leu-erythro-1,2-diphenyl-2-hydroxy-ethylamide

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

Density: 1.2±0.1 g/cm3
Boiling Point: 1149.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 177.7±3.0 kJ/mol
Flash Point: 649.1±34.3 °C
Index of Refraction: 1.578
Molar Refractivity: 240.2±0.3 cm3
#H bond acceptors: 15
#H bond donors: 8
#Freely Rotating Bonds: 24
#Rule of 5 Violations: 4
ACD/LogP: 6.28
ACD/LogD (pH 5.5): 3.62
ACD/BCF (pH 5.5): 172.10
ACD/KOC (pH 5.5): 630.64
ACD/LogD (pH 7.4): 4.75
ACD/BCF (pH 7.4): 2293.35
ACD/KOC (pH 7.4): 8403.58
Polar Surface Area: 224 Å2
Polarizability: 95.2±0.5 10-24cm3
Surface Tension: 51.7±3.0 dyne/cm
Molar Volume: 723.8±3.0 cm3

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