lithium;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-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoate;(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

C81H109LiN10O14S2 — CID 159269558

About lithium;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-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoate;(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;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-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoate;(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 159269558) has the molecular formula C81H109LiN10O14S2 and a molecular weight of 1517.89 g/mol. Its IUPAC name is lithium;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-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoate;(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;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-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoate;(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: 159269558
• Molecular Formula: C81H109LiN10O14S2
• Molecular Weight: 1517.89 g/mol
• Exact Mass: 1516.77
• IUPAC Name: lithium;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-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoate;(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: 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.O.S.S.[Li+].[OH-]
• InChI: InChI=1S/C28H37N3O4.C27H32N4O4.C26H33N3O4.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;;;;;/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);;4*1H2/q;;;+1;;;;/p-1/t24-,28?;22-,27?;22-,26?;;;;;/m000...../s1
• InChIKey: SXCFXTRDARGQRV-JEGFMILSSA-M
• XLogP: 9.28
• TPSA: 330.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 32
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1517.89
LogP ≤ 5	9.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium;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-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoate;(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;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-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoate;(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 159269558) is lithium;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-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoate;(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;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-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoate;(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;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-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoate;(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 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.O.S.S.[Li+].[OH-].

What is the InChIKey of lithium;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-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoate;(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 SXCFXTRDARGQRV-JEGFMILSSA-M. The full InChI is InChI=1S/C28H37N3O4.C27H32N4O4.C26H33N3O4.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;;;;;/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);;4*1H2/q;;;+1;;;;/p-1/t24-,28?;22-,27?;22-,26?;;;;;/m000...../s1.

What are the key properties of lithium;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-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoate;(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;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-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoate;(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 1517.89 g/mol, XLogP of 9.28, 32 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;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-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoate;(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 159269558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).