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BU09059

CAT: 0931-T26919-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T26919-02Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1541206-05-6
Target
Others, Opioid Receptor
Related Pathways
Endocrinology/Hormones, GPCR/G Protein, Others, Neuroscience
Bioactivity
BU09059 is a potent, selective, short-acting antagonist of the κ-opioid receptor (KOR) .
Smiles
C[C@@]1([C@@H](C)CN(CC(NC(=O)[C@H]2CC=3C(CN2)=CC(O)=CC3)C(OCC)=O)CC1)C4=CC(O)=CC=C4
Molecular Formula
C28H37N3O5
Molecular Weight
495.61
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

BU09059

a kappa receptor antagonist; structure in first source

CAS Number1541206-05-6
PubChem CID154701677
IUPAC Nameethyl 3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-2-[[(3R)-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoate
Molecular FormulaC28H37N3O5
Molecular Weight495.6
XLogP3.6
Topological Polar Surface Area111
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Heavy Atom Count36
Formal Charge0
Complexity765
SMILES
CCOC(=O)C(CN1CC[C@@]([C@H](C1)C)(C)C2=CC(=CC=C2)O)NC(=O)[C@H]3CC4=C(CN3)C=C(C=C4)O
InChI
InChI=1S/C28H37N3O5/c1-4-36-27(35)25(30-26(34)24-13-19-8-9-23(33)12-20(19)15-29-24)17-31-11-10-28(3,18(2)16-31)21-6-5-7-22(32)14-21/h5-9,12,14,18,24-25,29,32-33H,4,10-11,13,15-17H2,1-3H3,(H,30,34)/t18-,24+,25?,28+/m0/s1
InChIKey
RKGRJMYCISUSNK-XTNINKNLSA-N
Chemical Structure
2D Structure
2D structure of BU09059
CAS: 1541206-05-6
CID: 154701677
Formula: C28H37N3O5
MW: 495.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight495.6
XLogP33.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Exact Mass495.27332129
Monoisotopic Mass495.27332129
Topological Polar Surface Area111 Ų
Heavy Atom Count36
Formal Charge0
Complexity765
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
MBS5776644BU09059

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