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197915-31-4 | 2H-Pyran-2-one, 6-[2-(4-aminophenyl)ethyl]-3-[[2-(1,1-dimethylethyl)-5-methylphenyl]thio]-5,6-dihydro-4-hydroxy-6-phenyl-
CAS No: 197915-31-4 Catalog No: AG002B65 MDL No:
Product Description
Catalog Number:
AG002B65
Chemical Name:
2H-Pyran-2-one, 6-[2-(4-aminophenyl)ethyl]-3-[[2-(1,1-dimethylethyl)-5-methylphenyl]thio]-5,6-dihydro-4-hydroxy-6-phenyl-
CAS Number:
197915-31-4
Molecular Formula:
C30H33NO3S
Molecular Weight:
487.6529
IUPAC Name:
2-[2-(4-aminophenyl)ethyl]-5-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-phenyl-3H-pyran-6-one
InChI:
InChI=1S/C30H33NO3S/c1-20-10-15-24(29(2,3)4)26(18-20)35-27-25(32)19-30(34-28(27)33,22-8-6-5-7-9-22)17-16-21-11-13-23(31)14-12-21/h5-15,18,32H,16-17,19,31H2,1-4H3
InChI Key:
OLYLQEBDRZPYQC-UHFFFAOYSA-N
SMILES:
Nc1ccc(cc1)CCC1(CC(=C(C(=O)O1)Sc1cc(C)ccc1C(C)(C)C)O)c1ccccc1
Properties
Complexity:
760
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
487.218g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
487.658g/mol
Monoisotopic Mass:
487.218g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
97.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
7.3
Literature
| Title | Journal |
|---|---|
| Synthesis of 5,6-dihydro-4-hydroxy-2-pyrones as HIV-1 protease inhibitors: the profound effect of polarity on antiviral activity. | Journal of medicinal chemistry 19971107 |
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