4-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]amino]-2-(quinazolin-4-ylamino)butanoic acid

C38H56N6O9 — CID 178061913

About 4-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]amino]-2-(quinazolin-4-ylamino)butanoic acid

4-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]amino]-2-(quinazolin-4-ylamino)butanoic acid (PubChem CID 178061913) has the molecular formula C38H56N6O9 and a molecular weight of 740.90 g/mol. Its IUPAC name is 4-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]amino]-2-(quinazolin-4-ylamino)butanoic acid.

Molecular Properties

• Compound Name: 4-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]amino]-2-(quinazolin-4-ylamino)butanoic acid
• PubChem CID: 178061913
• Molecular Formula: C38H56N6O9
• Molecular Weight: 740.90 g/mol
• Exact Mass: 740.41
• IUPAC Name: 4-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]amino]-2-(quinazolin-4-ylamino)butanoic acid
• SMILES: O=C(O)CCOCCOCCOCCOCCOCCN(CCCCCc1ccc2c(n1)NCCC2)CCC(Nc1ncnc2ccccc12)C(=O)O
• InChI: InChI=1S/C38H56N6O9/c45-35(46)14-19-49-21-23-51-25-27-53-28-26-52-24-22-50-20-18-44(16-5-1-2-8-31-12-11-30-7-6-15-39-36(30)42-31)17-13-34(38(47)48)43-37-32-9-3-4-10-33(32)40-29-41-37/h3-4,9-12,29,34H,1-2,5-8,13-28H2,(H,39,42)(H,45,46)(H,47,48)(H,40,41,43)
• InChIKey: RVROSFDQWGINCS-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 186.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 30
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.90
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]amino]-2-(quinazolin-4-ylamino)butanoic acid?

The IUPAC name of 4-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]amino]-2-(quinazolin-4-ylamino)butanoic acid (CID 178061913) is 4-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]amino]-2-(quinazolin-4-ylamino)butanoic acid.

What is the SMILES notation for 4-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]amino]-2-(quinazolin-4-ylamino)butanoic acid?

The canonical SMILES for 4-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]amino]-2-(quinazolin-4-ylamino)butanoic acid is O=C(O)CCOCCOCCOCCOCCOCCN(CCCCCc1ccc2c(n1)NCCC2)CCC(Nc1ncnc2ccccc12)C(=O)O.

What is the InChIKey of 4-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]amino]-2-(quinazolin-4-ylamino)butanoic acid?

The InChIKey is RVROSFDQWGINCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H56N6O9/c45-35(46)14-19-49-21-23-51-25-27-53-28-26-52-24-22-50-20-18-44(16-5-1-2-8-31-12-11-30-7-6-15-39-36(30)42-31)17-13-34(38(47)48)43-37-32-9-3-4-10-33(32)40-29-41-37/h3-4,9-12,29,34H,1-2,5-8,13-28H2,(H,39,42)(H,45,46)(H,47,48)(H,40,41,43).

What are the key properties of 4-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]amino]-2-(quinazolin-4-ylamino)butanoic acid?

4-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]amino]-2-(quinazolin-4-ylamino)butanoic acid has a molecular weight of 740.90 g/mol, XLogP of 3.91, 30 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]amino]-2-(quinazolin-4-ylamino)butanoic acid is sourced from PubChem (CID 178061913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).