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Chemical structure of Alvimopan monohydrate

GC35311

Alvimopan monohydrate

Also known as 2-[[(2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]amino]acetic acid;hydrate

Alvimopan monohydrate (ADL 8-2698 monohydrate) is a potent, selective, orally active and reversible μ-opioid receptor antagonist, with an IC50 of 1·7 nM

ChemicalCAS1383577-62-5MW442.55FormulaC25H34N2O5
CAS number
1383577-62-5
Molecular weight
442.55
Formula
C25H34N2O5
Solubility
Soluble in DMSO
InChIKey
XSTFUWQLHMJPFG-NABRLNOVSA-N
Catalogue number
GC35311
Brand
GLPBIO
Computed properties PubChem CID 71587995 · TPSA 90.9 Ų · H-bond donors 4 · H-bond acceptors 6
TPSA
90.9 Ų
H-bond donors
4
H-bond acceptors
6
Rotatable bonds
8
Heavy atoms
32

SMILES C[C@H]1CN(CC[C@@]1(C)C2=CC(=CC=C2)O)C[C@H](CC3=CC=CC=C3)C(=O)NCC(=O)O.O

Computed descriptors from PubChem (CID 71587995), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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