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263843-05-6 | Sulfamic acid, N,N-dimethyl-, 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: 263843-05-6 Catalog No: AG002SZ6 MDL No:
Product Description
Catalog Number:
AG002SZ6
Chemical Name:
Sulfamic acid, N,N-dimethyl-, 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:
263843-05-6
Molecular Formula:
C29H41ClN2O6S2
Molecular Weight:
613.2286
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] N,N-dimethylsulfamate
InChI:
InChI=1S/C29H40N2O6S2/c1-18(2)29(14-13-20-9-11-21(30)12-10-20)17-23(32)26(27(33)36-29)38-25-15-19(3)24(16-22(25)28(4,5)6)37-39(34,35)31(7)8/h9-12,15-16,18,32H,13-14,17,30H2,1-8H3
InChI Key:
DZHAUUANNXVOQX-UHFFFAOYSA-N
SMILES:
Nc1ccc(cc1)CCC1(CC(=C(C(=O)O1)Sc1cc(C)c(cc1C(C)(C)C)OS(=O)(=O)N(C)C)O)C(C)C.Cl
Properties
Complexity:
992
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
576.233g/mol
Formal Charge:
0
Heavy Atom Count:
39
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
576.767g/mol
Monoisotopic Mass:
576.233g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
153A^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 |
| Nonpeptidic HIV protease inhibitors: 6-alkyl-5,6-dihydropyran-2-ones possessing a novel and achiral 3-(2-t-butyl-5-methyl-4-sulfamate)phenylthio moiety. | Bioorganic & medicinal chemistry letters 19990802 |
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