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

C29H38N4O4 — CID 10529586

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

3-[5-(4-methylphenyl)-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid (PubChem CID 10529586) has the molecular formula C29H38N4O4 and a molecular weight of 506.65 g/mol. Its IUPAC name is 3-[5-(4-methylphenyl)-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[5-(4-methylphenyl)-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
• PubChem CID: 10529586
• Molecular Formula: C29H38N4O4
• Molecular Weight: 506.65 g/mol
• Exact Mass: 506.29
• IUPAC Name: 3-[5-(4-methylphenyl)-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
• SMILES: Cc1ccc(-c2cncc(C(CC(=O)O)NC(=O)C3CCCN(C(=O)CCC4CCNCC4)C3)c2)cc1
• InChI: InChI=1S/C29H38N4O4/c1-20-4-7-22(8-5-20)24-15-25(18-31-17-24)26(16-28(35)36)32-29(37)23-3-2-14-33(19-23)27(34)9-6-21-10-12-30-13-11-21/h4-5,7-8,15,17-18,21,23,26,30H,2-3,6,9-14,16,19H2,1H3,(H,32,37)(H,35,36)
• InChIKey: MPFIWYKBZYJEQO-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 111.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.65
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[5-(4-methylphenyl)-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid (CID 10529586) is 3-[5-(4-methylphenyl)-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid.

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

The canonical SMILES for 3-[5-(4-methylphenyl)-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid is Cc1ccc(-c2cncc(C(CC(=O)O)NC(=O)C3CCCN(C(=O)CCC4CCNCC4)C3)c2)cc1.

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

The InChIKey is MPFIWYKBZYJEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O4/c1-20-4-7-22(8-5-20)24-15-25(18-31-17-24)26(16-28(35)36)32-29(37)23-3-2-14-33(19-23)27(34)9-6-21-10-12-30-13-11-21/h4-5,7-8,15,17-18,21,23,26,30H,2-3,6,9-14,16,19H2,1H3,(H,32,37)(H,35,36).

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

3-[5-(4-methylphenyl)-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid has a molecular weight of 506.65 g/mol, XLogP of 3.71, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(4-methylphenyl)-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 10529586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).