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Home > Fluorides > 188976-40-1
188976-40-1 | Benzamide, 3,3'-[[(4R,5R,6R)-dihydro-5-hydroxy-2-oxo-4-(2-phenylethyl)-6-(phenylmethyl)-1,3(2H,4H)-pyrimidinediyl]bis(methylene)]bis[6-fluoro-
CAS No: 188976-40-1 Catalog No: AG002HM5 MDL No:
Product Description
Catalog Number:
AG002HM5
Chemical Name:
Benzamide, 3,3'-[[(4R,5R,6R)-dihydro-5-hydroxy-2-oxo-4-(2-phenylethyl)-6-(phenylmethyl)-1,3(2H,4H)-pyrimidinediyl]bis(methylene)]bis[6-fluoro-
CAS Number:
188976-40-1
Molecular Formula:
C35H34F2N4O4
Molecular Weight:
612.6657
IUPAC Name:
(4R,5R,6R)-4-benzyl-5-hydroxy-1,3-bis[[3-(hydroxymethyl)phenyl]methyl]-6-(2-phenylethyl)-1,3-diazinan-2-one
InChI:
InChI=1S/C35H38N2O4/c38-24-30-15-7-13-28(19-30)22-36-32(18-17-26-9-3-1-4-10-26)34(40)33(21-27-11-5-2-6-12-27)37(35(36)41)23-29-14-8-16-31(20-29)25-39/h1-16,19-20,32-34,38-40H,17-18,21-25H2/t32-,33-,34-/m1/s1
InChI Key:
ZCQKFPOPDUPHBO-CKOYEXALSA-N
SMILES:
O[C@@H]1[C@@H](CCc2ccccc2)N(Cc2ccc(c(c2)C(=O)N)F)C(=O)N([C@@H]1Cc1ccccc1)Cc1ccc(c(c1)C(=O)N)F
Properties
Complexity:
782
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
550.283g/mol
Formal Charge:
0
Heavy Atom Count:
41
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
550.699g/mol
Monoisotopic Mass:
550.283g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
84.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.5
Literature
| Title | Journal |
|---|---|
| Six-membered cyclic ureas as HIV-1 protease inhibitors: a QSAR study based on CODESSA PRO approach. Quantitative structure-activity relationships. | Bioorganic & medicinal chemistry letters 20021202 |
| Stereospecific synthesis, structure-activity relationship, and oral bioavailability of tetrahydropyrimidin-2-one HIV protease inhibitors. | Journal of medicinal chemistry 19990114 |
| Design, synthesis, and evaluation of tetrahydropyrimidinones as an example of a general approach to nonpeptide HIV protease inhibitors. | Journal of medicinal chemistry 19970523 |
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