About (3S)-3-[[2-[3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]propanoic acid;ethyl (3S)-3-[[2-[3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]propanoate
(3S)-3-[[2-[3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]propanoic acid;ethyl (3S)-3-[[2-[3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]propanoate (PubChem CID 175781216) has the molecular formula C70H86F8N6O8
and a molecular weight of 1291.48 g/mol. Its IUPAC name is (3S)-3-[[2-[3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]propanoic acid;ethyl (3S)-3-[[2-[3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]propanoate.
Analyze (3S)-3-[[2-[3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]propanoic acid;ethyl (3S)-3-[[2-[3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]propanoate with MolForge
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Frequently Asked Questions
What is the IUPAC name of (3S)-3-[[2-[3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]propanoic acid;ethyl (3S)-3-[[2-[3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]propanoate?
The IUPAC name of (3S)-3-[[2-[3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]propanoic acid;ethyl (3S)-3-[[2-[3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]propanoate (CID 175781216) is (3S)-3-[[2-[3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]propanoic acid;ethyl (3S)-3-[[2-[3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]propanoate.
What is the SMILES notation for (3S)-3-[[2-[3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]propanoic acid;ethyl (3S)-3-[[2-[3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]propanoate?
The canonical SMILES for (3S)-3-[[2-[3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]propanoic acid;ethyl (3S)-3-[[2-[3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]propanoate is CCOC(=O)C[C@H](NC(=O)C(CC(C)C)n1cc(CCN(C)C)cc(C(F)F)c1=O)c1cc(-c2c(C)cc(F)cc2C)cc(C)c1F.Cc1cc(-c2c(C)cc(F)cc2C)cc([C@H](CC(=O)O)NC(=O)C(CC(C)C)n2cc(CCN(C)C)cc(C(F)F)c2=O)c1F.
What is the InChIKey of (3S)-3-[[2-[3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]propanoic acid;ethyl (3S)-3-[[2-[3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]propanoate?
The InChIKey is DOLPFEJZQYONGH-ZZOOUUKKSA-N. The full InChI is InChI=1S/C36H45F4N3O4.C34H41F4N3O4/c1-9-47-31(44)18-29(27-17-25(13-23(6)33(27)38)32-21(4)14-26(37)15-22(32)5)41-35(45)30(12-20(2)3)43-19-24(10-11-42(7)8)16-28(34(39)40)36(43)46;1-18(2)10-28(41-17-22(8-9-40(6)7)14-26(32(37)38)34(41)45)33(44)39-27(16-29(42)43)25-15-23(11-21(5)31(25)36)30-19(3)12-24(35)13-20(30)4/h13-17,19-20,29-30,34H,9-12,18H2,1-8H3,(H,41,45);11-15,17-18,27-28,32H,8-10,16H2,1-7H3,(H,39,44)(H,42,43)/t29-,30?;27-,28?/m00/s1.
What are the key properties of (3S)-3-[[2-[3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]propanoic acid;ethyl (3S)-3-[[2-[3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]propanoate?
(3S)-3-[[2-[3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]propanoic acid;ethyl (3S)-3-[[2-[3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]propanoate has a molecular weight of 1291.48 g/mol, XLogP of 13.84, 27 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-[3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]propanoic acid;ethyl (3S)-3-[[2-[3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]propanoate is sourced from PubChem (CID 175781216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).