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Chemical structure of β-Neoendorphin

GA24012

β-Neoendorphin

Also known as (2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid

A hypothalamic opioid peptide related to Leu-enkephalin and dynorphin A with potent activity in the guinea-pig ileum assay

ChemicalCAS77739-21-0MW1100.29FormulaC54H77N13O12
CAS number
77739-21-0
Molecular weight
1100.29
Formula
C54H77N13O12
Solubility
H2O ： 100 mg/mL (90·89 mM; Need ultrasonic)
InChIKey
RTXIYIQLESPXIV-VLOLPVCOSA-N
Catalogue number
GA24012
Brand
GLPBIO
Computed properties PubChem CID 122260 · XLogP -1.6 · TPSA 418 Ų · H-bond donors 14
XLogP
-1.6
TPSA
418 Ų
H-bond donors
14
H-bond acceptors
15
Rotatable bonds
32
Heavy atoms
79

SMILES CC(C)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N2CCC[C@H]2C(=O)O)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)CNC(=O)CNC(=O)[C@H](CC4=CC=C(C=C4)O)N

Computed descriptors from PubChem (CID 122260), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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