N-[(2S)-2-Amino-3-(3,4-Dihydroxyphenyl)Propanoyl]-N-({[(Z)-2-(6-Bromo-1H-Indol-3-Yl)Vinyl]Amino}Acetyl)-L-Histidinamide

Molecule SVG Image

Properties Simple | Detailed

Formula C27H28BrN7O5
IUPAC Name (2s)-2-amino-n-[(2s)-2-amino-3-imidazol-4-yl-propanoyl]-n-[2-[[(z)-2-(6-bromoindol-1-ium-3-yl)vinyl]amino]acetyl]-3-(3,4-dihydroxyphenyl)propanamide
Molecular Mass 610.459 g·mol−1
Heat of Formation -454.2 ± 16.7 kJ·mol−1
Dipole Moment 5.06 ± 1.08 D
Volume 650.11 Å 3
Surface Area 473.7 Å 2
HOMO Energy -8.55 ± 0.55 eV
LUMO Energy -0.52 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-amino-n-[(2s)-2-amino-3-(3h-imidazol-4-yl)-1-oxopropyl]-n-[2-[[(z)-2-(6-bromo-1h-indol-3-yl)vinyl]amino]-1-oxoethyl]-3-(3,4-dihydroxyphenyl)propanamide
  • (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
  • (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]ethanoyl]-3-(3,4-dihydroxyphenyl)propanamide
  • (2s)-2-amino-n-[(2s)-2-amino-3-(3h-imidazol-4-yl)propanoyl]-n-[2-[[(z)-2-(6-bromo-1h-indol-3-yl)vinyl]amino]acetyl]-3-(3,4-dihydroxyphenyl)propanamide
  • (2s)-2-amino-n-[(2s)-2-amino-3-(3h-imidazol-4-yl)propanoyl]-n-[2-[[(z)-2-(6-bromo-1h-indol-3-yl)vinyl]amino]acetyl]-3-(3,4-dihydroxyphenyl)propionamide
  • glycinamide, l-histidyl-3-hydroxy-l-tyrosyl-n-(2-(6-bromo-1h-indol-3-yl)ethenyl)-, (z)-
  • histidyl-6,7-dihydroxyphenylalanylglycyl-6-bromo-8,9-didehydrotryptamine
CAS Number(s)
  • 122548-03-2
InChIKey LMLIIBIHCYDKGG-HEQLHIRUSA-N
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DOI
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