(3S)-3-[4-[2-[2-[2-[2-[4-[2-[2-(butanoylamino)ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid

C₄₂H₆₁FN₈O₁₀ — CID 156666094

About (3S)-3-[4-[2-[2-[2-[2-[4-[2-[2-(butanoylamino)ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid

(3S)-3-[4-[2-[2-[2-[2-[4-[2-[2-(butanoylamino)ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid (PubChem CID 156666094) has the molecular formula C₄₂H₆₁FN₈O₁₀ and a molecular weight of 856.99 g/mol. Its IUPAC name is (3S)-3-[4-[2-[2-[2-[2-[4-[2-[2-(butanoylamino)ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[4-[2-[2-[2-[2-[4-[2-[2-(butanoylamino)ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid
• PubChem CID: 156666094
• Molecular Formula: C₄₂H₆₁FN₈O₁₀
• Molecular Weight: 856.99 g/mol
• Exact Mass: 856.45
• IUPAC Name: (3S)-3-[4-[2-[2-[2-[2-[4-[2-[2-(butanoylamino)ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid
• SMILES: CCCC(=O)NCCOCCOCc1cn(CCOCCOCCOCCOc2ccc([C@H](CC(=O)O)N3CCN(CCCc4ccc5c(n4)NCCC5)C3=O)cc2F)nn1
• InChI: InChI=1S/C42H61FN8O10/c1-2-5-39(52)44-13-18-56-24-25-60-31-35-30-50(48-47-35)17-19-57-20-21-58-22-23-59-26-27-61-38-11-9-33(28-36(38)43)37(29-40(53)54)51-16-15-49(42(51)55)14-4-7-34-10-8-32-6-3-12-45-41(32)46-34/h8-11,28,30,37H,2-7,12-27,29,31H2,1H3,(H,44,52)(H,45,46)(H,53,54)/t37-/m0/s1
• InChIKey: UPNHUUCWORSCKA-QNGWXLTQSA-N
• XLogP: 3.63
• TPSA: 200.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 31
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.99
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[2-[2-[2-[2-[4-[2-[2-(butanoylamino)ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid?

The IUPAC name of (3S)-3-[4-[2-[2-[2-[2-[4-[2-[2-(butanoylamino)ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid (CID 156666094) is (3S)-3-[4-[2-[2-[2-[2-[4-[2-[2-(butanoylamino)ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid.

What is the SMILES notation for (3S)-3-[4-[2-[2-[2-[2-[4-[2-[2-(butanoylamino)ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid?

The canonical SMILES for (3S)-3-[4-[2-[2-[2-[2-[4-[2-[2-(butanoylamino)ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid is CCCC(=O)NCCOCCOCc1cn(CCOCCOCCOCCOc2ccc([C@H](CC(=O)O)N3CCN(CCCc4ccc5c(n4)NCCC5)C3=O)cc2F)nn1.

What is the InChIKey of (3S)-3-[4-[2-[2-[2-[2-[4-[2-[2-(butanoylamino)ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid?

The InChIKey is UPNHUUCWORSCKA-QNGWXLTQSA-N. The full InChI is InChI=1S/C42H61FN8O10/c1-2-5-39(52)44-13-18-56-24-25-60-31-35-30-50(48-47-35)17-19-57-20-21-58-22-23-59-26-27-61-38-11-9-33(28-36(38)43)37(29-40(53)54)51-16-15-49(42(51)55)14-4-7-34-10-8-32-6-3-12-45-41(32)46-34/h8-11,28,30,37H,2-7,12-27,29,31H2,1H3,(H,44,52)(H,45,46)(H,53,54)/t37-/m0/s1.

What are the key properties of (3S)-3-[4-[2-[2-[2-[2-[4-[2-[2-(butanoylamino)ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid?

(3S)-3-[4-[2-[2-[2-[2-[4-[2-[2-(butanoylamino)ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid has a molecular weight of 856.99 g/mol, XLogP of 3.63, 31 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[4-[2-[2-[2-[2-[4-[2-[2-(butanoylamino)ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid is sourced from PubChem (CID 156666094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156666094 — identifiers, structure, computed properties (public domain)

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