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Chemical structure of BQ-788 sodium salt

GC15916

BQ-788 sodium salt

Also known as sodium (2R)-2-[[(2R)-2-[[(2S)-2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]-4,4-dimethylpentanoyl]amino]-3-(1-methoxycarbonylindol-3-yl)propanoyl]amino]hexanoate

ET B-receptor antagonist,potent and selective

ChemicalCAS156161-89-6MW663.78FormulaC34H50N5NaO7
CAS number
156161-89-6
Molecular weight
663.78
Formula
C34H50N5NaO7
Solubility
≥ 33·2mg/mL in DMSO
InChIKey
QCVIFBRTTLMEOV-FUKQNADPSA-M
Catalogue number
GC15916
Brand
GLPBIO
Computed properties PubChem CID 16759603 · TPSA 162 Ų · H-bond donors 3 · H-bond acceptors 7
TPSA
162 Ų
H-bond donors
3
H-bond acceptors
7
Rotatable bonds
14
Heavy atoms
47

SMILES CCCC[C@H](C(=O)[O-])NC(=O)[C@@H](CC1=CN(C2=CC=CC=C21)C(=O)OC)NC(=O)[C@H](CC(C)(C)C)NC(=O)N3[C@@H](CCC[C@@H]3C)C.[Na+]

Computed descriptors from PubChem (CID 16759603), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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