2-Bromo-N-{[(2R,6S)-2,6-Dimethyl-1-Piperidinyl]Carbonyl}-L-Tryptophyl-N-[(2S)-2-Amino-2-Cyclopropylacetyl]-L-Norleucine

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Properties Simple | Detailed

Formula C22H16BrN5O5
IUPAC Name (2s)-2-[[(2s)-2-amino-2-cyclopropylacetyl]-[(2s)-3-(2-bromo-1h-indol-3-yl)-2-[[(2s,6r)-2,6-dimethylpiperidine-1-carbonyl]amino]propanoyl]amino]hexanoic acid
Molecular Mass 510.297 g·mol−1
Heat of Formation -857.7 ± 16.7 kJ·mol−1
Dipole Moment 5.03 ± 1.08 D
Volume 733.21 Å 3
Surface Area 511.28 Å 2
HOMO Energy -8.82 ± 0.55 eV
LUMO Energy -0.50 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-[[(2s)-2-amino-2-cyclopropyl-1-oxoethyl]-[(2s)-3-(2-bromo-1h-indol-3-yl)-2-[[[(2s,6r)-2,6-dimethyl-1-piperidinyl]-oxomethyl]amino]-1-oxopropyl]amino]hexanoic acid
  • (2s)-2-[[(2s)-2-amino-2-cyclopropyl-acetyl]-[(2s)-3-(2-bromo-1h-indol-3-yl)-2-[[(2s,6r)-2,6-dimethylpiperidine-1-carbonyl]amino]propanoyl]amino]hexanoic acid
  • (2s)-2-[[(2s)-2-amino-2-cyclopropyl-ethanoyl]-[(2s)-3-(2-bromo-1h-indol-3-yl)-2-[[(2s,6r)-2,6-dimethylpiperidin-1-yl]carbonylamino]propanoyl]amino]hexanoic acid
  • bq 928
  • bq-928
  • n-cis-2,6-dimethylpiperidinocarbonyl-2-cyclopropylglycyl-2-bromotryptophanyl-norleucine
CAS Number(s)
  • 166735-10-0
InChIKey DNMXWWIEJAFXLJ-YBGNPTCXSA-N
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Elements H C Br O N