ChemSpider 2D Image | N-[(2S)-2-Amino-3-(3,4-dihydroxyphenyl)propanoyl]-N-({[(Z)-2-(6-bromo-1H-indol-3-yl)vinyl]amino}acetyl)-L-histidinamide | C27H28BrN7O5

N-[(2S)-2-Amino-3-(3,4-dihydroxyphenyl)propanoyl]-N-({[(Z)-2-(6-bromo-1H-indol-3-yl)vinyl]amino}acetyl)-L-histidinamide

  • Molecular FormulaC27H28BrN7O5
  • Average mass610.459 Da
  • Monoisotopic mass609.133545 Da
  • ChemSpider ID4943558
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres


More details:






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

1H-Imidazole-5-propanamide, α-amino-N-[(2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-oxopropyl]-N-[2-[[(Z)-2-(6-bromo-1H-indol-3-yl)ethenyl]amino]acetyl]-, (αS)- [ACD/Index Name]
N-[(2S)-2-Amino-3-(3,4-dihydroxyphenyl)propanoyl]-N-({[(Z)-2-(6-brom-1H-indol-3-yl)vinyl]amino}acetyl)-L-histidinamid [German] [ACD/IUPAC Name]
N-[(2S)-2-Amino-3-(3,4-dihydroxyphenyl)propanoyl]-N-({[(Z)-2-(6-bromo-1H-indol-3-yl)vinyl]amino}acetyl)-L-histidinamide [ACD/IUPAC Name]
N-[(2S)-2-Amino-3-(3,4-dihydroxyphényl)propanoyl]-N-(2-{[(Z)-2-(6-bromo-1H-indol-3-yl)vinyl]amino}acétyl)-L-histidinamide [French] [ACD/IUPAC Name]
(2S)-2-AMINO-N-[(2S)-2-AMINO-3-(3H-IMIDAZOL-4-YL)PROPANOYL]-N-(2-{[(Z)-2-(6-BROMO-1H-INDOL-3-YL)ETHENYL]AMINO}ACETYL)-3-(3,4-DIHYDROXYPHENYL)PROPANAMIDE
122548-03-2 [RN]
halocyamine A
Histidyl-6,7-dihydroxyphenylalanylglycyl-6-bromo-8,9-didehydrotryptamine

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 949.8±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 143.0±3.0 kJ/mol
Flash Point: 528.2±37.1 °C
Index of Refraction: 1.746
Molar Refractivity: 154.2±0.3 cm3
#H bond acceptors: 12
#H bond donors: 9
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 0.78
ACD/LogD (pH 5.5): -0.74
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.87
ACD/LogD (pH 7.4): 0.65
ACD/BCF (pH 7.4): 1.70
ACD/KOC (pH 7.4): 46.25
Polar Surface Area: 203 Å2
Polarizability: 61.1±0.5 10-24cm3
Surface Tension: 84.6±3.0 dyne/cm
Molar Volume: 379.9±3.0 cm3

Click to predict properties on the Chemicalize site






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