(3R)-3-[4-[2-[2-(2-butoxyethoxy)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

C33H47FN4O7 — CID 154643317

About (3R)-3-[4-[2-[2-(2-butoxyethoxy)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

(3R)-3-[4-[2-[2-(2-butoxyethoxy)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 154643317) has the molecular formula C33H47FN4O7 and a molecular weight of 630.76 g/mol. Its IUPAC name is (3R)-3-[4-[2-[2-(2-butoxyethoxy)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: (3R)-3-[4-[2-[2-(2-butoxyethoxy)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: 154643317
• Molecular Formula: C33H47FN4O7
• Molecular Weight: 630.76 g/mol
• Exact Mass: 630.34
• IUPAC Name: (3R)-3-[4-[2-[2-(2-butoxyethoxy)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: CCCCOCCOCCOCCOc1ccc([C@@H](CC(=O)O)N2CCN(CCCc3ccc4c(n3)NCCC4)C2=O)cc1F
• InChI: InChI=1S/C33H47FN4O7/c1-2-3-16-42-17-18-43-19-20-44-21-22-45-30-11-9-26(23-28(30)34)29(24-31(39)40)38-15-14-37(33(38)41)13-5-7-27-10-8-25-6-4-12-35-32(25)36-27/h8-11,23,29H,2-7,12-22,24H2,1H3,(H,35,36)(H,39,40)/t29-/m1/s1
• InChIKey: GOUASUVJMOUEJO-GDLZYMKVSA-N
• XLogP: 4.69
• TPSA: 122.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.76
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-[2-[2-(2-butoxyethoxy)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 (3R)-3-[4-[2-[2-(2-butoxyethoxy)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 154643317) is (3R)-3-[4-[2-[2-(2-butoxyethoxy)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 (3R)-3-[4-[2-[2-(2-butoxyethoxy)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 (3R)-3-[4-[2-[2-(2-butoxyethoxy)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 CCCCOCCOCCOCCOc1ccc([C@@H](CC(=O)O)N2CCN(CCCc3ccc4c(n3)NCCC4)C2=O)cc1F.

What is the InChIKey of (3R)-3-[4-[2-[2-(2-butoxyethoxy)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 GOUASUVJMOUEJO-GDLZYMKVSA-N. The full InChI is InChI=1S/C33H47FN4O7/c1-2-3-16-42-17-18-43-19-20-44-21-22-45-30-11-9-26(23-28(30)34)29(24-31(39)40)38-15-14-37(33(38)41)13-5-7-27-10-8-25-6-4-12-35-32(25)36-27/h8-11,23,29H,2-7,12-22,24H2,1H3,(H,35,36)(H,39,40)/t29-/m1/s1.

What are the key properties of (3R)-3-[4-[2-[2-(2-butoxyethoxy)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?

(3R)-3-[4-[2-[2-(2-butoxyethoxy)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 630.76 g/mol, XLogP of 4.69, 21 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[4-[2-[2-(2-butoxyethoxy)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 154643317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).