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Alvimopan monohydrate

CAT: 0013-GTR19205152-02Size: 250 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19205152-02Size:250 mg
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Description
Alvimopan monohydrate is a selective mu-opioid receptor antagonist developed to counteract opioid-induced constipation. Its application in research includes investigating peripheral opioid receptor pharmacology and validating its effects in both in vitro binding assays and in vivo gastrointestinal motility models.
CAS Number
1383577-62-5
Field of Research
Metabolism Research, Neuroscience, Pharmacology & Drug Discovery
Smiles
C[C@@]1 ([C@@H] (C) CN (C[C@H] (CC2=CC=CC=C2) C (NCC (O) =O) =O) CC1) C3=CC (O) =CC=C3.O
Molecular Formula
C25H34N2O5
Molecular Weight
442.55
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Alvimopan monohydrate
CAS Number1383577-62-5
PubChem CID71587995
IUPAC Name2-[[(2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]amino]acetic acid;hydrate
Molecular FormulaC25H34N2O5
Molecular Weight442.5
Topological Polar Surface Area90.9
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Heavy Atom Count32
Formal Charge0
Complexity606
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
InChI
InChI=1S/C25H32N2O4.H2O/c1-18-16-27(12-11-25(18,2)21-9-6-10-22(28)14-21)17-20(24(31)26-15-23(29)30)13-19-7-4-3-5-8-19;/h3-10,14,18,20,28H,11-13,15-17H2,1-2H3,(H,26,31)(H,29,30);1H2/t18-,20-,25+;/m0./s1
InChIKey
XSTFUWQLHMJPFG-NABRLNOVSA-N
Chemical Structure
2D Structure
2D structure of Alvimopan monohydrate
CAS: 1383577-62-5
CID: 71587995
Formula: C25H34N2O5
MW: 442.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight442.5
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Exact Mass442.24677219
Monoisotopic Mass442.24677219
Topological Polar Surface Area90.9 Ų
Heavy Atom Count32
Formal Charge0
Complexity606
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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