3-[5-[2-(3-ethoxyphenyl)ethynyl]-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid

C32H40N4O5 — CID 144529372

About 3-[5-[2-(3-ethoxyphenyl)ethynyl]-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid

3-[5-[2-(3-ethoxyphenyl)ethynyl]-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid (PubChem CID 144529372) has the molecular formula C32H40N4O5 and a molecular weight of 560.70 g/mol. Its IUPAC name is 3-[5-[2-(3-ethoxyphenyl)ethynyl]-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[5-[2-(3-ethoxyphenyl)ethynyl]-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
• PubChem CID: 144529372
• Molecular Formula: C32H40N4O5
• Molecular Weight: 560.70 g/mol
• Exact Mass: 560.30
• IUPAC Name: 3-[5-[2-(3-ethoxyphenyl)ethynyl]-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
• SMILES: CCOc1cccc(C#Cc2cncc(C(CC(=O)O)NC(=O)C3CCCN(C(=O)CCC4CCNCC4)C3)c2)c1
• InChI: InChI=1S/C32H40N4O5/c1-2-41-28-7-3-5-24(18-28)8-9-25-17-27(21-34-20-25)29(19-31(38)39)35-32(40)26-6-4-16-36(22-26)30(37)11-10-23-12-14-33-15-13-23/h3,5,7,17-18,20-21,23,26,29,33H,2,4,6,10-16,19,22H2,1H3,(H,35,40)(H,38,39)
• InChIKey: NPEZRIKFTPZMNC-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 120.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.70
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(3-ethoxyphenyl)ethynyl]-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?

The IUPAC name of 3-[5-[2-(3-ethoxyphenyl)ethynyl]-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid (CID 144529372) is 3-[5-[2-(3-ethoxyphenyl)ethynyl]-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid.

What is the SMILES notation for 3-[5-[2-(3-ethoxyphenyl)ethynyl]-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?

The canonical SMILES for 3-[5-[2-(3-ethoxyphenyl)ethynyl]-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid is CCOc1cccc(C#Cc2cncc(C(CC(=O)O)NC(=O)C3CCCN(C(=O)CCC4CCNCC4)C3)c2)c1.

What is the InChIKey of 3-[5-[2-(3-ethoxyphenyl)ethynyl]-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?

The InChIKey is NPEZRIKFTPZMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O5/c1-2-41-28-7-3-5-24(18-28)8-9-25-17-27(21-34-20-25)29(19-31(38)39)35-32(40)26-6-4-16-36(22-26)30(37)11-10-23-12-14-33-15-13-23/h3,5,7,17-18,20-21,23,26,29,33H,2,4,6,10-16,19,22H2,1H3,(H,35,40)(H,38,39).

What are the key properties of 3-[5-[2-(3-ethoxyphenyl)ethynyl]-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?

3-[5-[2-(3-ethoxyphenyl)ethynyl]-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid has a molecular weight of 560.70 g/mol, XLogP of 3.53, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[2-(3-ethoxyphenyl)ethynyl]-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 144529372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).