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197915-38-1 | 2H-Pyran-2-one, 6-[2-(3-aminophenyl)ethyl]-3-[[2-(1,1-dimethylethyl)-4-(hydroxymethyl)-5-methylphenyl]thio]-5,6-dihydro-4-hydroxy-6-phenyl-
CAS No: 197915-38-1 Catalog No: AG002B5Y MDL No:
Product Description
Catalog Number:
AG002B5Y
Chemical Name:
2H-Pyran-2-one, 6-[2-(3-aminophenyl)ethyl]-3-[[2-(1,1-dimethylethyl)-4-(hydroxymethyl)-5-methylphenyl]thio]-5,6-dihydro-4-hydroxy-6-phenyl-
CAS Number:
197915-38-1
Molecular Formula:
C31H35NO4S
Molecular Weight:
517.6789
IUPAC Name:
2-[2-(3-aminophenyl)ethyl]-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-phenyl-3H-pyran-6-one
InChI:
InChI=1S/C31H35NO4S/c1-20-15-27(25(30(2,3)4)17-22(20)19-33)37-28-26(34)18-31(36-29(28)35,23-10-6-5-7-11-23)14-13-21-9-8-12-24(32)16-21/h5-12,15-17,33-34H,13-14,18-19,32H2,1-4H3
InChI Key:
PZWVEWCPYUXDCP-UHFFFAOYSA-N
SMILES:
OCc1cc(c(cc1C)SC1=C(O)CC(OC1=O)(CCc1cccc(c1)N)c1ccccc1)C(C)(C)C
Properties
Complexity:
817
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
517.229g/mol
Formal Charge:
0
Heavy Atom Count:
37
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
517.684g/mol
Monoisotopic Mass:
517.229g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
118A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
6.5
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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