5-[2-[5-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]-2-(quinolin-8-ylsulfonylamino)phenyl]ethynyl]pyridine-2-carboxylic acid

C34H36N4O9S — CID 167349926

About 5-[2-[5-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]-2-(quinolin-8-ylsulfonylamino)phenyl]ethynyl]pyridine-2-carboxylic acid

5-[2-[5-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]-2-(quinolin-8-ylsulfonylamino)phenyl]ethynyl]pyridine-2-carboxylic acid (PubChem CID 167349926) has the molecular formula C34H36N4O9S and a molecular weight of 676.75 g/mol. Its IUPAC name is 5-[2-[5-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]-2-(quinolin-8-ylsulfonylamino)phenyl]ethynyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-[5-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]-2-(quinolin-8-ylsulfonylamino)phenyl]ethynyl]pyridine-2-carboxylic acid
• PubChem CID: 167349926
• Molecular Formula: C34H36N4O9S
• Molecular Weight: 676.75 g/mol
• Exact Mass: 676.22
• IUPAC Name: 5-[2-[5-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]-2-(quinolin-8-ylsulfonylamino)phenyl]ethynyl]pyridine-2-carboxylic acid
• SMILES: CC(C)(C)OC(=O)NCCOCCOCCOc1ccc(NS(=O)(=O)c2cccc3cccnc23)c(C#Cc2ccc(C(=O)O)nc2)c1
• InChI: InChI=1S/C34H36N4O9S/c1-34(2,3)47-33(41)36-16-17-44-18-19-45-20-21-46-27-12-14-28(26(22-27)11-9-24-10-13-29(32(39)40)37-23-24)38-48(42,43)30-8-4-6-25-7-5-15-35-31(25)30/h4-8,10,12-15,22-23,38H,16-21H2,1-3H3,(H,36,41)(H,39,40)
• InChIKey: PPZZIPABENSNEO-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 175.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	676.75
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[5-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]-2-(quinolin-8-ylsulfonylamino)phenyl]ethynyl]pyridine-2-carboxylic acid?

The IUPAC name of 5-[2-[5-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]-2-(quinolin-8-ylsulfonylamino)phenyl]ethynyl]pyridine-2-carboxylic acid (CID 167349926) is 5-[2-[5-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]-2-(quinolin-8-ylsulfonylamino)phenyl]ethynyl]pyridine-2-carboxylic acid.

What is the SMILES notation for 5-[2-[5-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]-2-(quinolin-8-ylsulfonylamino)phenyl]ethynyl]pyridine-2-carboxylic acid?

The canonical SMILES for 5-[2-[5-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]-2-(quinolin-8-ylsulfonylamino)phenyl]ethynyl]pyridine-2-carboxylic acid is CC(C)(C)OC(=O)NCCOCCOCCOc1ccc(NS(=O)(=O)c2cccc3cccnc23)c(C#Cc2ccc(C(=O)O)nc2)c1.

What is the InChIKey of 5-[2-[5-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]-2-(quinolin-8-ylsulfonylamino)phenyl]ethynyl]pyridine-2-carboxylic acid?

The InChIKey is PPZZIPABENSNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N4O9S/c1-34(2,3)47-33(41)36-16-17-44-18-19-45-20-21-46-27-12-14-28(26(22-27)11-9-24-10-13-29(32(39)40)37-23-24)38-48(42,43)30-8-4-6-25-7-5-15-35-31(25)30/h4-8,10,12-15,22-23,38H,16-21H2,1-3H3,(H,36,41)(H,39,40).

What are the key properties of 5-[2-[5-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]-2-(quinolin-8-ylsulfonylamino)phenyl]ethynyl]pyridine-2-carboxylic acid?

5-[2-[5-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]-2-(quinolin-8-ylsulfonylamino)phenyl]ethynyl]pyridine-2-carboxylic acid has a molecular weight of 676.75 g/mol, XLogP of 4.47, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[5-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]-2-(quinolin-8-ylsulfonylamino)phenyl]ethynyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 167349926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).