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

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Properties Simple | Detailed

Formula C29H32BrN7O6
IUPAC Name (2s,3r)-2-amino-n-[(2s)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]-n-[(2s)-2-[[(z)-2-(6-bromo-1h-indol-3-yl)vinyl]amino]-3-(1h-imidazol-5-yl)propanoyl]-3-hydroxy-butanamide
Molecular Mass 654.512 g·mol−1
Heat of Formation -658.6 ± 16.7 kJ·mol−1
Dipole Moment 6.84 ± 1.08 D
Volume 706.98 Å 3
Surface Area 525.58 Å 2
HOMO Energy -8.60 ± 0.55 eV
LUMO Energy -0.70 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3r)-2-amino-n-[(2s)-2-amino-3-(3,4-dihydroxyphenyl)-1-oxopropyl]-n-[(2s)-2-[[(z)-2-(6-bromo-1h-indol-3-yl)vinyl]amino]-3-(3h-imidazol-4-yl)-1-oxopropyl]-3-hydroxybutanamide
  • (2s,3r)-2-amino-n-[(2s)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]-n-[(2s)-2-[[(z)-2-(6-bromo-1h-indol-3-yl)ethenyl]amino]-3-(3h-imidazol-4-yl)propanoyl]-3-hydroxy-butanamide
  • (2s,3r)-2-amino-n-[(2s)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]-n-[(2s)-2-[[(z)-2-(6-bromo-1h-indol-3-yl)ethenyl]amino]-3-(3h-imidazol-4-yl)propanoyl]-3-hydroxybutanamide
  • (2s,3r)-2-amino-n-[(2s)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]-n-[(2s)-2-[[(z)-2-(6-bromo-1h-indol-3-yl)vinyl]amino]-3-(3h-imidazol-4-yl)propanoyl]-3-hydroxy-butanamide
  • (2s,3r)-2-amino-n-[(2s)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]-n-[(2s)-2-[[(z)-2-(6-bromo-1h-indol-3-yl)vinyl]amino]-3-(3h-imidazol-4-yl)propanoyl]-3-hydroxy-butyramide
  • l-histidinamide, l-threonyl-3-hydroxy-l-tyrosyl-n-((1z)-2-(6-bromo-1h-indol-3-yl)ethenyl)-
  • threonyl-6,7-dihydroxyphenylalanyl-histidyl-6-bromo-8,9-didehydrotryptamine
CAS Number(s)
  • 122548-04-3
InChIKey AOYPXEUCIFBDES-IKEBQYQCSA-N
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