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263842-99-5 | Benzenesulfonic acid, 4-cyano-, 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 (1:1)
CAS No: 263842-99-5 Catalog No: AG002SZ8 MDL No:
Product Description
Catalog Number:
AG002SZ8
Chemical Name:
Benzenesulfonic acid, 4-cyano-, 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 (1:1)
CAS Number:
263842-99-5
Molecular Formula:
C34H39ClN2O6S2
Molecular Weight:
671.2663
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] 4-cyanobenzenesulfonate
InChI:
InChI=1S/C34H38N2O6S2/c1-21(2)34(16-15-23-7-11-25(36)12-8-23)19-28(37)31(32(38)41-34)43-30-17-22(3)29(18-27(30)33(4,5)6)42-44(39,40)26-13-9-24(20-35)10-14-26/h7-14,17-18,21,37H,15-16,19,36H2,1-6H3
InChI Key:
IBZDJWJFDNGFPK-UHFFFAOYSA-N
SMILES:
N#Cc1ccc(cc1)S(=O)(=O)Oc1cc(c(cc1C)SC1=C(O)CC(OC1=O)(CCc1ccc(cc1)N)C(C)C)C(C)(C)C.Cl
Properties
Complexity:
1200
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
634.217g/mol
Formal Charge:
0
Heavy Atom Count:
44
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
634.806g/mol
Monoisotopic Mass:
634.217g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
173A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
8
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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