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263842-95-1 | 1H-Imidazole-4-sulfonic acid, 1-methyl-, 4-[[5,6-dihydro-4-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]-6-(2-methylpropyl)-2-oxo-2H-pyran-3-yl]thio]-5-(1,1-dimethylethyl)-2-methylphenyl ester
CAS No: 263842-95-1 Catalog No: AG002SYB MDL No:
Product Description
Catalog Number:
AG002SYB
Chemical Name:
1H-Imidazole-4-sulfonic acid, 1-methyl-, 4-[[5,6-dihydro-4-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]-6-(2-methylpropyl)-2-oxo-2H-pyran-3-yl]thio]-5-(1,1-dimethylethyl)-2-methylphenyl ester
CAS Number:
263842-95-1
Molecular Formula:
C32H40N2O7S2
Molecular Weight:
628.7992
IUPAC Name:
[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-(2-methylpropyl)-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 1-methylimidazole-4-sulfonate
InChI:
InChI=1S/C32H40N2O7S2/c1-20(2)16-32(13-12-22-8-10-23(35)11-9-22)17-25(36)29(30(37)40-32)42-27-14-21(3)26(15-24(27)31(4,5)6)41-43(38,39)28-18-34(7)19-33-28/h8-11,14-15,18-20,35-36H,12-13,16-17H2,1-7H3
InChI Key:
RINGKEREANBGID-UHFFFAOYSA-N
SMILES:
CC(CC1(CCc2ccc(cc2)O)CC(=C(C(=O)O1)Sc1cc(C)c(cc1C(C)(C)C)OS(=O)(=O)c1ncn(c1)C)O)C
Properties
Complexity:
1110
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
628.228g/mol
Formal Charge:
0
Heavy Atom Count:
43
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
628.799g/mol
Monoisotopic Mass:
628.228g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
162A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
7.4
Literature
| Title | Journal |
|---|---|
| 5,6-Dihydropyran-2-ones possessing various sulfonyl functionalities: potent nonpeptidic inhibitors of HIV protease. | Journal of medicinal chemistry 20000309 |
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