2-[5-[2-(3,3-dimethylazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoic acid;ethyl (3S)-3-amino-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]propanoate;ethyl (3S)-6-[5-[2-(3,3-dimethylazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-8-methyl-5-oxononanoate;sulfane

C79H111F2N5O9S2 — CID 165015021

About 2-[5-[2-(3,3-dimethylazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoic acid;ethyl (3S)-3-amino-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]propanoate;ethyl (3S)-6-[5-[2-(3,3-dimethylazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-8-methyl-5-oxononanoate;sulfane

2-[5-[2-(3,3-dimethylazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoic acid;ethyl (3S)-3-amino-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]propanoate;ethyl (3S)-6-[5-[2-(3,3-dimethylazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-8-methyl-5-oxononanoate;sulfane (PubChem CID 165015021) has the molecular formula C79H111F2N5O9S2 and a molecular weight of 1376.91 g/mol. Its IUPAC name is 2-[5-[2-(3,3-dimethylazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoic acid;ethyl (3S)-3-amino-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]propanoate;ethyl (3S)-6-[5-[2-(3,3-dimethylazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-8-methyl-5-oxononanoate;sulfane.

Molecular Properties

• Compound Name: 2-[5-[2-(3,3-dimethylazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoic acid;ethyl (3S)-3-amino-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]propanoate;ethyl (3S)-6-[5-[2-(3,3-dimethylazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-8-methyl-5-oxononanoate;sulfane
• PubChem CID: 165015021
• Molecular Formula: C79H111F2N5O9S2
• Molecular Weight: 1376.91 g/mol
• Exact Mass: 1375.78
• IUPAC Name: 2-[5-[2-(3,3-dimethylazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoic acid;ethyl (3S)-3-amino-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]propanoate;ethyl (3S)-6-[5-[2-(3,3-dimethylazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-8-methyl-5-oxononanoate;sulfane
• SMILES: CCOC(=O)C[C@H](CC(=O)C(CC(C)C)n1cc(CCN2CC(C)(C)C2)c(C)cc1=O)c1cc(-c2c(C)cccc2C)cc(C)c1F.CCOC(=O)C[C@H](N)c1cc(-c2c(C)cccc2C)cc(C)c1F.Cc1cc(=O)n(C(CC(C)C)C(=O)O)cc1CCN1CC(C)(C)C1.S.S
• InChI: InChI=1S/C40H53FN2O4.C20H24FNO2.C19H30N2O3.2H2S/c1-10-47-37(46)21-31(33-19-32(17-29(7)39(33)41)38-26(4)12-11-13-27(38)5)20-35(44)34(16-25(2)3)43-22-30(28(6)18-36(43)45)14-15-42-23-40(8,9)24-42;1-5-24-18(23)11-17(22)16-10-15(9-14(4)20(16)21)19-12(2)7-6-8-13(19)3;1-13(2)8-16(18(23)24)21-10-15(14(3)9-17(21)22)6-7-20-11-19(4,5)12-20;;/h11-13,17-19,22,25,31,34H,10,14-16,20-21,23-24H2,1-9H3;6-10,17H,5,11,22H2,1-4H3;9-10,13,16H,6-8,11-12H2,1-5H3,(H,23,24);2*1H2/t31-,34?;17-;;;/m00.../s1
• InChIKey: KGYXNXBIHJQNPM-HRXSTYNRSA-N
• XLogP: 15.37
• TPSA: 183.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 26
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1376.91
LogP ≤ 5	15.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(3,3-dimethylazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoic acid;ethyl (3S)-3-amino-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]propanoate;ethyl (3S)-6-[5-[2-(3,3-dimethylazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-8-methyl-5-oxononanoate;sulfane?

The IUPAC name of 2-[5-[2-(3,3-dimethylazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoic acid;ethyl (3S)-3-amino-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]propanoate;ethyl (3S)-6-[5-[2-(3,3-dimethylazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-8-methyl-5-oxononanoate;sulfane (CID 165015021) is 2-[5-[2-(3,3-dimethylazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoic acid;ethyl (3S)-3-amino-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]propanoate;ethyl (3S)-6-[5-[2-(3,3-dimethylazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-8-methyl-5-oxononanoate;sulfane.

What is the SMILES notation for 2-[5-[2-(3,3-dimethylazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoic acid;ethyl (3S)-3-amino-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]propanoate;ethyl (3S)-6-[5-[2-(3,3-dimethylazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-8-methyl-5-oxononanoate;sulfane?

The canonical SMILES for 2-[5-[2-(3,3-dimethylazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoic acid;ethyl (3S)-3-amino-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]propanoate;ethyl (3S)-6-[5-[2-(3,3-dimethylazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-8-methyl-5-oxononanoate;sulfane is CCOC(=O)C[C@H](CC(=O)C(CC(C)C)n1cc(CCN2CC(C)(C)C2)c(C)cc1=O)c1cc(-c2c(C)cccc2C)cc(C)c1F.CCOC(=O)C[C@H](N)c1cc(-c2c(C)cccc2C)cc(C)c1F.Cc1cc(=O)n(C(CC(C)C)C(=O)O)cc1CCN1CC(C)(C)C1.S.S.

What is the InChIKey of 2-[5-[2-(3,3-dimethylazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoic acid;ethyl (3S)-3-amino-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]propanoate;ethyl (3S)-6-[5-[2-(3,3-dimethylazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-8-methyl-5-oxononanoate;sulfane?

The InChIKey is KGYXNXBIHJQNPM-HRXSTYNRSA-N. The full InChI is InChI=1S/C40H53FN2O4.C20H24FNO2.C19H30N2O3.2H2S/c1-10-47-37(46)21-31(33-19-32(17-29(7)39(33)41)38-26(4)12-11-13-27(38)5)20-35(44)34(16-25(2)3)43-22-30(28(6)18-36(43)45)14-15-42-23-40(8,9)24-42;1-5-24-18(23)11-17(22)16-10-15(9-14(4)20(16)21)19-12(2)7-6-8-13(19)3;1-13(2)8-16(18(23)24)21-10-15(14(3)9-17(21)22)6-7-20-11-19(4,5)12-20;;/h11-13,17-19,22,25,31,34H,10,14-16,20-21,23-24H2,1-9H3;6-10,17H,5,11,22H2,1-4H3;9-10,13,16H,6-8,11-12H2,1-5H3,(H,23,24);2*1H2/t31-,34?;17-;;;/m00.../s1.

What are the key properties of 2-[5-[2-(3,3-dimethylazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoic acid;ethyl (3S)-3-amino-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]propanoate;ethyl (3S)-6-[5-[2-(3,3-dimethylazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-8-methyl-5-oxononanoate;sulfane?

2-[5-[2-(3,3-dimethylazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoic acid;ethyl (3S)-3-amino-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]propanoate;ethyl (3S)-6-[5-[2-(3,3-dimethylazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-8-methyl-5-oxononanoate;sulfane has a molecular weight of 1376.91 g/mol, XLogP of 15.37, 26 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-(3,3-dimethylazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoic acid;ethyl (3S)-3-amino-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]propanoate;ethyl (3S)-6-[5-[2-(3,3-dimethylazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-8-methyl-5-oxononanoate;sulfane is sourced from PubChem (CID 165015021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).