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263843-01-2 | 1H-Imidazole-4-sulfonic acid, 1-methyl-, 4-[[6-[2-(4-aminophenyl)ethyl]-5,6-dihydro-4-hydroxy-6-(1-methylethyl)-2-oxo-2H-pyran-3-yl]thio]-5-(1,1-dimethylethyl)-2-methylphenyl ester, hydrochloride (1:?)
CAS No: 263843-01-2 Catalog No: AG002SZ7 MDL No:
Product Description
Catalog Number:
AG002SZ7
Chemical Name:
1H-Imidazole-4-sulfonic acid, 1-methyl-, 4-[[6-[2-(4-aminophenyl)ethyl]-5,6-dihydro-4-hydroxy-6-(1-methylethyl)-2-oxo-2H-pyran-3-yl]thio]-5-(1,1-dimethylethyl)-2-methylphenyl ester, hydrochloride (1:?)
CAS Number:
263843-01-2
Molecular Formula:
C31H40ClN3O6S2
Molecular Weight:
650.2488
IUPAC Name:
[4-[[2-[2-(4-aminophenyl)ethyl]-4-hydroxy-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-5-tert-butyl-2-methylphenyl] 1-methylimidazole-4-sulfonate
InChI:
InChI=1S/C31H39N3O6S2/c1-19(2)31(13-12-21-8-10-22(32)11-9-21)16-24(35)28(29(36)39-31)41-26-14-20(3)25(15-23(26)30(4,5)6)40-42(37,38)27-17-34(7)18-33-27/h8-11,14-15,17-19,35H,12-13,16,32H2,1-7H3
InChI Key:
ZTSRSXBHQPCBCE-UHFFFAOYSA-N
SMILES:
Nc1ccc(cc1)CCC1(CC(=C(C(=O)O1)Sc1cc(C)c(cc1C(C)(C)C)OS(=O)(=O)c1ncn(c1)C)O)C(C)C.Cl
Properties
Complexity:
1090
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
613.228g/mol
Formal Charge:
0
Heavy Atom Count:
42
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
613.788g/mol
Monoisotopic Mass:
613.228g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
167A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
6.7
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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