lithium;2-aminopyridine-3-carbaldehyde;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[3-methyl-3-[4-(1,8-naphthyridin-2-yl)butyl]-2-oxoazetidin-1-yl]propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[3-methyl-2-oxo-3-(5-oxohexyl)azetidin-1-yl]propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[3-methyl-2-oxo-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoate;methane;(3S)-3-(6-methoxy-3-pyridinyl)-3-[3-methyl-2-oxo-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoic acid;sulfane;hydroxide;hydrate

C109H149LiN14O20S2 — CID 159219666

About lithium;2-aminopyridine-3-carbaldehyde;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[3-methyl-3-[4-(1,8-naphthyridin-2-yl)butyl]-2-oxoazetidin-1-yl]propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[3-methyl-2-oxo-3-(5-oxohexyl)azetidin-1-yl]propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[3-methyl-2-oxo-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoate;methane;(3S)-3-(6-methoxy-3-pyridinyl)-3-[3-methyl-2-oxo-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoic acid;sulfane;hydroxide;hydrate

lithium;2-aminopyridine-3-carbaldehyde;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[3-methyl-3-[4-(1,8-naphthyridin-2-yl)butyl]-2-oxoazetidin-1-yl]propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[3-methyl-2-oxo-3-(5-oxohexyl)azetidin-1-yl]propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[3-methyl-2-oxo-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoate;methane;(3S)-3-(6-methoxy-3-pyridinyl)-3-[3-methyl-2-oxo-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoic acid;sulfane;hydroxide;hydrate (PubChem CID 159219666) has the molecular formula C109H149LiN14O20S2 and a molecular weight of 2046.54 g/mol. Its IUPAC name is lithium;2-aminopyridine-3-carbaldehyde;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[3-methyl-3-[4-(1,8-naphthyridin-2-yl)butyl]-2-oxoazetidin-1-yl]propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[3-methyl-2-oxo-3-(5-oxohexyl)azetidin-1-yl]propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[3-methyl-2-oxo-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoate;methane;(3S)-3-(6-methoxy-3-pyridinyl)-3-[3-methyl-2-oxo-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoic acid;sulfane;hydroxide;hydrate.

Molecular Properties

• Compound Name: lithium;2-aminopyridine-3-carbaldehyde;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[3-methyl-3-[4-(1,8-naphthyridin-2-yl)butyl]-2-oxoazetidin-1-yl]propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[3-methyl-2-oxo-3-(5-oxohexyl)azetidin-1-yl]propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[3-methyl-2-oxo-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoate;methane;(3S)-3-(6-methoxy-3-pyridinyl)-3-[3-methyl-2-oxo-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoic acid;sulfane;hydroxide;hydrate
• PubChem CID: 159219666
• Molecular Formula: C109H149LiN14O20S2
• Molecular Weight: 2046.54 g/mol
• Exact Mass: 2045.07
• IUPAC Name: lithium;2-aminopyridine-3-carbaldehyde;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[3-methyl-3-[4-(1,8-naphthyridin-2-yl)butyl]-2-oxoazetidin-1-yl]propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[3-methyl-2-oxo-3-(5-oxohexyl)azetidin-1-yl]propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[3-methyl-2-oxo-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoate;methane;(3S)-3-(6-methoxy-3-pyridinyl)-3-[3-methyl-2-oxo-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoic acid;sulfane;hydroxide;hydrate
• SMILES: C.CCOC(=O)C[C@@H](c1ccc(OC)nc1)N1CC(C)(CCCCC(C)=O)C1=O.CCOC(=O)C[C@@H](c1ccc(OC)nc1)N1CC(C)(CCCCc2ccc3c(n2)CCCC3)C1=O.CCOC(=O)C[C@@H](c1ccc(OC)nc1)N1CC(C)(CCCCc2ccc3cccnc3n2)C1=O.COc1ccc([C@H](CC(=O)O)N2CC(C)(CCCCc3ccc4c(n3)CCCC4)C2=O)cn1.Nc1ncccc1C=O.O.S.S.[Li+].[OH-]
• InChI: InChI=1S/C28H37N3O4.C27H32N4O4.C26H33N3O4.C21H30N2O5.C6H6N2O.CH4.Li.2H2O.2H2S/c1-4-35-26(32)17-24(21-13-15-25(34-3)29-18-21)31-19-28(2,27(31)33)16-8-7-10-22-14-12-20-9-5-6-11-23(20)30-22;1-4-35-24(32)16-22(20-11-13-23(34-3)29-17-20)31-18-27(2,26(31)33)14-6-5-9-21-12-10-19-8-7-15-28-25(19)30-21;1-26(14-6-5-8-20-12-10-18-7-3-4-9-21(18)28-20)17-29(25(26)32)22(15-24(30)31)19-11-13-23(33-2)27-16-19;1-5-28-19(25)12-17(16-9-10-18(27-4)22-13-16)23-14-21(3,20(23)26)11-7-6-8-15(2)24;7-6-5(4-9)2-1-3-8-6;;;;;;/h12-15,18,24H,4-11,16-17,19H2,1-3H3;7-8,10-13,15,17,22H,4-6,9,14,16,18H2,1-3H3;10-13,16,22H,3-9,14-15,17H2,1-2H3,(H,30,31);9-10,13,17H,5-8,11-12,14H2,1-4H3;1-4H,(H2,7,8);1H4;;4*1H2/q;;;;;;+1;;;;/p-1/t24-,28?;22-,27?;22-,26?;17-,21?;;;;;;;/m0000......./s1
• InChIKey: LTHWSOYHSGVHEQ-OSCAMDHVSA-M
• XLogP: 13.47
• TPSA: 472.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 28
• Rotatable Bonds: 44
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2046.54
LogP ≤ 5	13.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;2-aminopyridine-3-carbaldehyde;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[3-methyl-3-[4-(1,8-naphthyridin-2-yl)butyl]-2-oxoazetidin-1-yl]propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[3-methyl-2-oxo-3-(5-oxohexyl)azetidin-1-yl]propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[3-methyl-2-oxo-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoate;methane;(3S)-3-(6-methoxy-3-pyridinyl)-3-[3-methyl-2-oxo-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoic acid;sulfane;hydroxide;hydrate?

The IUPAC name of lithium;2-aminopyridine-3-carbaldehyde;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[3-methyl-3-[4-(1,8-naphthyridin-2-yl)butyl]-2-oxoazetidin-1-yl]propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[3-methyl-2-oxo-3-(5-oxohexyl)azetidin-1-yl]propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[3-methyl-2-oxo-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoate;methane;(3S)-3-(6-methoxy-3-pyridinyl)-3-[3-methyl-2-oxo-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoic acid;sulfane;hydroxide;hydrate (CID 159219666) is lithium;2-aminopyridine-3-carbaldehyde;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[3-methyl-3-[4-(1,8-naphthyridin-2-yl)butyl]-2-oxoazetidin-1-yl]propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[3-methyl-2-oxo-3-(5-oxohexyl)azetidin-1-yl]propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[3-methyl-2-oxo-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoate;methane;(3S)-3-(6-methoxy-3-pyridinyl)-3-[3-methyl-2-oxo-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoic acid;sulfane;hydroxide;hydrate.

What is the SMILES notation for lithium;2-aminopyridine-3-carbaldehyde;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[3-methyl-3-[4-(1,8-naphthyridin-2-yl)butyl]-2-oxoazetidin-1-yl]propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[3-methyl-2-oxo-3-(5-oxohexyl)azetidin-1-yl]propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[3-methyl-2-oxo-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoate;methane;(3S)-3-(6-methoxy-3-pyridinyl)-3-[3-methyl-2-oxo-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoic acid;sulfane;hydroxide;hydrate?

The canonical SMILES for lithium;2-aminopyridine-3-carbaldehyde;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[3-methyl-3-[4-(1,8-naphthyridin-2-yl)butyl]-2-oxoazetidin-1-yl]propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[3-methyl-2-oxo-3-(5-oxohexyl)azetidin-1-yl]propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[3-methyl-2-oxo-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoate;methane;(3S)-3-(6-methoxy-3-pyridinyl)-3-[3-methyl-2-oxo-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoic acid;sulfane;hydroxide;hydrate is C.CCOC(=O)C[C@@H](c1ccc(OC)nc1)N1CC(C)(CCCCC(C)=O)C1=O.CCOC(=O)C[C@@H](c1ccc(OC)nc1)N1CC(C)(CCCCc2ccc3c(n2)CCCC3)C1=O.CCOC(=O)C[C@@H](c1ccc(OC)nc1)N1CC(C)(CCCCc2ccc3cccnc3n2)C1=O.COc1ccc([C@H](CC(=O)O)N2CC(C)(CCCCc3ccc4c(n3)CCCC4)C2=O)cn1.Nc1ncccc1C=O.O.S.S.[Li+].[OH-].

What is the InChIKey of lithium;2-aminopyridine-3-carbaldehyde;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[3-methyl-3-[4-(1,8-naphthyridin-2-yl)butyl]-2-oxoazetidin-1-yl]propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[3-methyl-2-oxo-3-(5-oxohexyl)azetidin-1-yl]propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[3-methyl-2-oxo-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoate;methane;(3S)-3-(6-methoxy-3-pyridinyl)-3-[3-methyl-2-oxo-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoic acid;sulfane;hydroxide;hydrate?

The InChIKey is LTHWSOYHSGVHEQ-OSCAMDHVSA-M. The full InChI is InChI=1S/C28H37N3O4.C27H32N4O4.C26H33N3O4.C21H30N2O5.C6H6N2O.CH4.Li.2H2O.2H2S/c1-4-35-26(32)17-24(21-13-15-25(34-3)29-18-21)31-19-28(2,27(31)33)16-8-7-10-22-14-12-20-9-5-6-11-23(20)30-22;1-4-35-24(32)16-22(20-11-13-23(34-3)29-17-20)31-18-27(2,26(31)33)14-6-5-9-21-12-10-19-8-7-15-28-25(19)30-21;1-26(14-6-5-8-20-12-10-18-7-3-4-9-21(18)28-20)17-29(25(26)32)22(15-24(30)31)19-11-13-23(33-2)27-16-19;1-5-28-19(25)12-17(16-9-10-18(27-4)22-13-16)23-14-21(3,20(23)26)11-7-6-8-15(2)24;7-6-5(4-9)2-1-3-8-6;;;;;;/h12-15,18,24H,4-11,16-17,19H2,1-3H3;7-8,10-13,15,17,22H,4-6,9,14,16,18H2,1-3H3;10-13,16,22H,3-9,14-15,17H2,1-2H3,(H,30,31);9-10,13,17H,5-8,11-12,14H2,1-4H3;1-4H,(H2,7,8);1H4;;4*1H2/q;;;;;;+1;;;;/p-1/t24-,28?;22-,27?;22-,26?;17-,21?;;;;;;;/m0000......./s1.

What are the key properties of lithium;2-aminopyridine-3-carbaldehyde;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[3-methyl-3-[4-(1,8-naphthyridin-2-yl)butyl]-2-oxoazetidin-1-yl]propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[3-methyl-2-oxo-3-(5-oxohexyl)azetidin-1-yl]propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[3-methyl-2-oxo-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoate;methane;(3S)-3-(6-methoxy-3-pyridinyl)-3-[3-methyl-2-oxo-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoic acid;sulfane;hydroxide;hydrate?

lithium;2-aminopyridine-3-carbaldehyde;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[3-methyl-3-[4-(1,8-naphthyridin-2-yl)butyl]-2-oxoazetidin-1-yl]propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[3-methyl-2-oxo-3-(5-oxohexyl)azetidin-1-yl]propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[3-methyl-2-oxo-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoate;methane;(3S)-3-(6-methoxy-3-pyridinyl)-3-[3-methyl-2-oxo-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoic acid;sulfane;hydroxide;hydrate has a molecular weight of 2046.54 g/mol, XLogP of 13.47, 44 rotatable bonds, 2 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;2-aminopyridine-3-carbaldehyde;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[3-methyl-3-[4-(1,8-naphthyridin-2-yl)butyl]-2-oxoazetidin-1-yl]propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[3-methyl-2-oxo-3-(5-oxohexyl)azetidin-1-yl]propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[3-methyl-2-oxo-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoate;methane;(3S)-3-(6-methoxy-3-pyridinyl)-3-[3-methyl-2-oxo-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoic acid;sulfane;hydroxide;hydrate is sourced from PubChem (CID 159219666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).