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144185-90-0 | Butanamide, N,N'-[2,2-difluoro-3-oxo-1,4-bis(phenylmethyl)-1,4-butanediyl]bis[3-methyl-2-[[[2-(2-pyridinyl)ethyl]sulfonyl]amino]-, [1S-[1R*(R*),4R*(R*)]]- (9CI)
CAS No: 144185-90-0 Catalog No: AG001J2M MDL No:
Product Description
Catalog Number:
AG001J2M
Chemical Name:
Butanamide, N,N'-[2,2-difluoro-3-oxo-1,4-bis(phenylmethyl)-1,4-butanediyl]bis[3-methyl-2-[[[2-(2-pyridinyl)ethyl]sulfonyl]amino]-, [1S-[1R*(R*),4R*(R*)]]- (9CI)
CAS Number:
144185-90-0
Molecular Formula:
C42H52F2N6O7S2
Molecular Weight:
855.0251
IUPAC Name:
(2S)-N-[(2S,5S)-4,4-difluoro-5-[[(2S)-3-methyl-2-(2-pyridin-2-ylethylsulfonylamino)butanoyl]amino]-3-oxo-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-pyridin-2-ylethylsulfonylamino)butanamide
InChI:
InChI=1S/C42H52F2N6O7S2/c1-29(2)37(49-58(54,55)25-21-33-19-11-13-23-45-33)40(52)47-35(27-31-15-7-5-8-16-31)39(51)42(43,44)36(28-32-17-9-6-10-18-32)48-41(53)38(30(3)4)50-59(56,57)26-22-34-20-12-14-24-46-34/h5-20,23-24,29-30,35-38,49-50H,21-22,25-28H2,1-4H3,(H,47,52)(H,48,53)/t35-,36-,37-,38-/m0/s1
InChI Key:
WONBDGVQWDNJCU-ZQWQDMLBSA-N
SMILES:
CC([C@@H](C(=O)N[C@H](C(=O)C([C@@H](NC(=O)[C@H](C(C)C)NS(=O)(=O)CCc1ccccn1)Cc1ccccc1)(F)F)Cc1ccccc1)NS(=O)(=O)CCc1ccccn1)C
Properties
Complexity:
1540
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
854.331g/mol
Formal Charge:
0
Heavy Atom Count:
59
Hydrogen Bond Acceptor Count:
13
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
855.03g/mol
Monoisotopic Mass:
854.331g/mol
Rotatable Bond Count:
23
Topological Polar Surface Area:
210A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.1
Literature
| Title | Journal |
|---|---|
| Pseudo-symmetrical difluoroketones. Highly potent and specific inhibitors of HIV-1 protease. | FEBS letters 19930823 |
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