ChemSpider 2D Image | N-[(2S)-2-Amino-3-(3,4-dihydroxyphenyl)propanoyl]-N-[(2S,3R)-2-amino-3-hydroxybutanoyl]-Nalpha-[(Z)-2-(6-bromo-1H-indol-3-yl)vinyl]-L-histidinamide | C29H32BrN7O6

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

  • Molecular FormulaC29H32BrN7O6
  • Average mass654.512 Da
  • Monoisotopic mass653.159729 Da
  • ChemSpider ID4948098
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres


More details:






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

1H-Imidazole-5-propanamide, N-[(2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-oxopropyl]-N-[(2S,3R)-2-amino-3-hydroxy-1-oxobutyl]-α-[[(Z)-2-(6-bromo-1H-indol-3-yl)ethenyl]amino]-, (αS)- [ACD/Index Name]
N-[(2S)-2-Amino-3-(3,4-dihydroxyphenyl)propanoyl]-N-[(2S,3R)-2-amino-3-hydroxybutanoyl]-Nα-[(Z)-2-(6-brom-1H-indol-3-yl)vinyl]-L-histidinamid [German] [ACD/IUPAC Name]
N-[(2S)-2-Amino-3-(3,4-dihydroxyphenyl)propanoyl]-N-[(2S,3R)-2-amino-3-hydroxybutanoyl]-Nα-[(Z)-2-(6-bromo-1H-indol-3-yl)vinyl]-L-histidinamide [ACD/IUPAC Name]
N-[(2S)-2-Amino-3-(3,4-dihydroxyphényl)propanoyl]-N-[(2S,3R)-2-amino-3-hydroxybutanoyl]-Nα-[(Z)-2-(6-bromo-1H-indol-3-yl)vinyl]-L-histidinamide [French] [ACD/IUPAC Name]
(2S)-2-AMINO-N-[(2S,3R)-2-AMINO-3-HYDROXYBUTANOYL]-N-[(2S)-2-{[(Z)-2-(6-BROMO-1H-INDOL-3-YL)ETHENYL]AMINO}-3-(3H-IMIDAZOL-4-YL)PROPANOYL]-3-(3,4-DIHYDROXYPHENYL)PROPANAMIDE
122548-04-3 [RN]
halocyamine B
Threonyl-6,7-dihydroxyphenylalanyl-histidyl-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: 1012.9±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 154.9±3.0 kJ/mol
Flash Point: 566.4±37.1 °C
Index of Refraction: 1.735
Molar Refractivity: 164.9±0.3 cm3
#H bond acceptors: 13
#H bond donors: 10
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 1.22
ACD/LogD (pH 5.5): -1.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.65
ACD/BCF (pH 7.4): 1.71
ACD/KOC (pH 7.4): 46.39
Polar Surface Area: 224 Å2
Polarizability: 65.4±0.5 10-24cm3
Surface Tension: 83.6±3.0 dyne/cm
Molar Volume: 411.2±3.0 cm3

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