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CAS 265989-37-5

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1,3-Dioxane-4-acetic acid, 6-[2-[2-(4-fluorophenyl)-5-(1-methylethyl)-3-(phenyl-d5)-4-[[[4-(phenylmethoxy)phenyl]amino]carbonyl]-1H-pyrrol-1-yl]ethyl]-2,2-dimethyl-, 1,1-dimethylethyl ester, (4R,6R)-

Description:
1,3-Dioxane-4-acetic acid, 6-[2-[2-(4-fluorophenyl)-5-(1-methylethyl)-3-(phenyl-d5)-4-[[[4-(phenylmethoxy)phenyl]amino]carbonyl]-1H-pyrrol-1-yl]ethyl]-2,2-dimethyl-, 1,1-dimethylethyl ester, (4R,6R)- is a complex organic compound characterized by its multi-functional structure, which includes a dioxane ring, an acetic acid moiety, and various aromatic and aliphatic substituents. This compound exhibits properties typical of esters, such as being relatively hydrophobic due to its large aromatic groups, while the dioxane and acetic acid components may contribute to some degree of solubility in polar solvents. The presence of fluorine and deuterium (in the phenyl-d5 group) suggests potential applications in medicinal chemistry and tracer studies. Additionally, the stereochemistry indicated by the (4R,6R) configuration may influence its biological activity and interactions with biological targets. Overall, this compound's intricate structure and functional groups make it a candidate for research in pharmaceuticals or chemical biology.
Formula:C47H48D5FN2O6
InChI:InChI=1/C47H53FN2O6/c1-31(2)43-42(45(52)49-36-22-24-37(25-23-36)53-30-32-14-10-8-11-15-32)41(33-16-12-9-13-17-33)44(34-18-20-35(48)21-19-34)50(43)27-26-38-28-39(55-47(6,7)54-38)29-40(51)56-46(3,4)5/h8-25,31,38-39H,26-30H2,1-7H3,(H,49,52)/t38-,39-/m1/s1/i9D,12D,13D,16D,17D
InChI key:InChIKey=LKMXIMMZUBCVBP-WSIHKHEXSA-N
SMILES:C(C[C@@H]1C[C@H](CC(OC(C)(C)C)=O)OC(C)(C)O1)N2C(=C(C(C(NC3=CC=C(OCC4=CC=CC=C4)C=C3)=O)=C2C(C)C)C5=C(C(=C(C(=C5[2H])[2H])[2H])[2H])[2H])C6=CC=C(F)C=C6
Synonyms:
  • 1,3-Dioxane-4-acetic acid, 6-[2-[2-(4-fluorophenyl)-5-(1-methylethyl)-3-(phenyl-d5)-4-[[[4-(phenylmethoxy)phenyl]amino]carbonyl]-1H-pyrrol-1-yl]ethyl]-2,2-dimethyl-, 1,1-dimethylethyl ester, (4R,6R)-
  • (4R,6R)-6-[2-[2-(4-fluorophenyl)-5-(1-Methylethyl)-3-(phenyl-d5)-4-[[[4-(phenylMethoxy)ph
  • (6-2-[3-(4-Benzyloxy-phenylcarbamoyl)-5-(4-fluoro-phenyl)-2-isopropyl-4-phenyl-D5-pyrrol-1-yl]-ethyl-2,2-dimethyl-[1,3]-dioxane-4-yl)-acetic Acid, tert-Butyl Ester
  • 4-Benzyloxy Atorvastatin-d5 Acetonide tert-Butyl Ester
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