3-[3-[[2-cyclopentyl-2-[4-(6-oxo-1H-pyridin-3-yl)phenyl]acetyl]amino]-2-methylphenyl]propanoic acid

C28H30N2O4 — CID 145102005

About 3-[3-[[2-cyclopentyl-2-[4-(6-oxo-1H-pyridin-3-yl)phenyl]acetyl]amino]-2-methylphenyl]propanoic acid

3-[3-[[2-cyclopentyl-2-[4-(6-oxo-1H-pyridin-3-yl)phenyl]acetyl]amino]-2-methylphenyl]propanoic acid (PubChem CID 145102005) has the molecular formula C28H30N2O4 and a molecular weight of 458.56 g/mol. Its IUPAC name is 3-[3-[[2-cyclopentyl-2-[4-(6-oxo-1H-pyridin-3-yl)phenyl]acetyl]amino]-2-methylphenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[[2-cyclopentyl-2-[4-(6-oxo-1H-pyridin-3-yl)phenyl]acetyl]amino]-2-methylphenyl]propanoic acid
• PubChem CID: 145102005
• Molecular Formula: C28H30N2O4
• Molecular Weight: 458.56 g/mol
• Exact Mass: 458.22
• IUPAC Name: 3-[3-[[2-cyclopentyl-2-[4-(6-oxo-1H-pyridin-3-yl)phenyl]acetyl]amino]-2-methylphenyl]propanoic acid
• SMILES: Cc1c(CCC(=O)O)cccc1NC(=O)C(c1ccc(-c2ccc(=O)[nH]c2)cc1)C1CCCC1
• InChI: InChI=1S/C28H30N2O4/c1-18-19(14-16-26(32)33)7-4-8-24(18)30-28(34)27(21-5-2-3-6-21)22-11-9-20(10-12-22)23-13-15-25(31)29-17-23/h4,7-13,15,17,21,27H,2-3,5-6,14,16H2,1H3,(H,29,31)(H,30,34)(H,32,33)
• InChIKey: YNVZOXRJIKZFLL-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 99.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.56
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-cyclopentyl-2-[4-(6-oxo-1H-pyridin-3-yl)phenyl]acetyl]amino]-2-methylphenyl]propanoic acid?

The IUPAC name of 3-[3-[[2-cyclopentyl-2-[4-(6-oxo-1H-pyridin-3-yl)phenyl]acetyl]amino]-2-methylphenyl]propanoic acid (CID 145102005) is 3-[3-[[2-cyclopentyl-2-[4-(6-oxo-1H-pyridin-3-yl)phenyl]acetyl]amino]-2-methylphenyl]propanoic acid.

What is the SMILES notation for 3-[3-[[2-cyclopentyl-2-[4-(6-oxo-1H-pyridin-3-yl)phenyl]acetyl]amino]-2-methylphenyl]propanoic acid?

The canonical SMILES for 3-[3-[[2-cyclopentyl-2-[4-(6-oxo-1H-pyridin-3-yl)phenyl]acetyl]amino]-2-methylphenyl]propanoic acid is Cc1c(CCC(=O)O)cccc1NC(=O)C(c1ccc(-c2ccc(=O)[nH]c2)cc1)C1CCCC1.

What is the InChIKey of 3-[3-[[2-cyclopentyl-2-[4-(6-oxo-1H-pyridin-3-yl)phenyl]acetyl]amino]-2-methylphenyl]propanoic acid?

The InChIKey is YNVZOXRJIKZFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O4/c1-18-19(14-16-26(32)33)7-4-8-24(18)30-28(34)27(21-5-2-3-6-21)22-11-9-20(10-12-22)23-13-15-25(31)29-17-23/h4,7-13,15,17,21,27H,2-3,5-6,14,16H2,1H3,(H,29,31)(H,30,34)(H,32,33).

What are the key properties of 3-[3-[[2-cyclopentyl-2-[4-(6-oxo-1H-pyridin-3-yl)phenyl]acetyl]amino]-2-methylphenyl]propanoic acid?

3-[3-[[2-cyclopentyl-2-[4-(6-oxo-1H-pyridin-3-yl)phenyl]acetyl]amino]-2-methylphenyl]propanoic acid has a molecular weight of 458.56 g/mol, XLogP of 5.28, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[2-cyclopentyl-2-[4-(6-oxo-1H-pyridin-3-yl)phenyl]acetyl]amino]-2-methylphenyl]propanoic acid is sourced from PubChem (CID 145102005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).