3-[4-[6-[heptylcarbamoyl(methyl)amino]-2-pyridinyl]-3-phenylmethoxyphenyl]propanoic acid

C30H37N3O4 — CID 11562449

About 3-[4-[6-[heptylcarbamoyl(methyl)amino]-2-pyridinyl]-3-phenylmethoxyphenyl]propanoic acid

3-[4-[6-[heptylcarbamoyl(methyl)amino]-2-pyridinyl]-3-phenylmethoxyphenyl]propanoic acid (PubChem CID 11562449) has the molecular formula C30H37N3O4 and a molecular weight of 503.64 g/mol. Its IUPAC name is 3-[4-[6-[heptylcarbamoyl(methyl)amino]-2-pyridinyl]-3-phenylmethoxyphenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[6-[heptylcarbamoyl(methyl)amino]-2-pyridinyl]-3-phenylmethoxyphenyl]propanoic acid
• PubChem CID: 11562449
• Molecular Formula: C30H37N3O4
• Molecular Weight: 503.64 g/mol
• Exact Mass: 503.28
• IUPAC Name: 3-[4-[6-[heptylcarbamoyl(methyl)amino]-2-pyridinyl]-3-phenylmethoxyphenyl]propanoic acid
• SMILES: CCCCCCCNC(=O)N(C)c1cccc(-c2ccc(CCC(=O)O)cc2OCc2ccccc2)n1
• InChI: InChI=1S/C30H37N3O4/c1-3-4-5-6-10-20-31-30(36)33(2)28-15-11-14-26(32-28)25-18-16-23(17-19-29(34)35)21-27(25)37-22-24-12-8-7-9-13-24/h7-9,11-16,18,21H,3-6,10,17,19-20,22H2,1-2H3,(H,31,36)(H,34,35)
• InChIKey: BVTWBGUGTATZCL-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.64
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-[heptylcarbamoyl(methyl)amino]-2-pyridinyl]-3-phenylmethoxyphenyl]propanoic acid?

The IUPAC name of 3-[4-[6-[heptylcarbamoyl(methyl)amino]-2-pyridinyl]-3-phenylmethoxyphenyl]propanoic acid (CID 11562449) is 3-[4-[6-[heptylcarbamoyl(methyl)amino]-2-pyridinyl]-3-phenylmethoxyphenyl]propanoic acid.

What is the SMILES notation for 3-[4-[6-[heptylcarbamoyl(methyl)amino]-2-pyridinyl]-3-phenylmethoxyphenyl]propanoic acid?

The canonical SMILES for 3-[4-[6-[heptylcarbamoyl(methyl)amino]-2-pyridinyl]-3-phenylmethoxyphenyl]propanoic acid is CCCCCCCNC(=O)N(C)c1cccc(-c2ccc(CCC(=O)O)cc2OCc2ccccc2)n1.

What is the InChIKey of 3-[4-[6-[heptylcarbamoyl(methyl)amino]-2-pyridinyl]-3-phenylmethoxyphenyl]propanoic acid?

The InChIKey is BVTWBGUGTATZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O4/c1-3-4-5-6-10-20-31-30(36)33(2)28-15-11-14-26(32-28)25-18-16-23(17-19-29(34)35)21-27(25)37-22-24-12-8-7-9-13-24/h7-9,11-16,18,21H,3-6,10,17,19-20,22H2,1-2H3,(H,31,36)(H,34,35).

What are the key properties of 3-[4-[6-[heptylcarbamoyl(methyl)amino]-2-pyridinyl]-3-phenylmethoxyphenyl]propanoic acid?

3-[4-[6-[heptylcarbamoyl(methyl)amino]-2-pyridinyl]-3-phenylmethoxyphenyl]propanoic acid has a molecular weight of 503.64 g/mol, XLogP of 6.46, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[6-[heptylcarbamoyl(methyl)amino]-2-pyridinyl]-3-phenylmethoxyphenyl]propanoic acid is sourced from PubChem (CID 11562449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).