3-[3-[[2-[4-(5-chloro-3-pyridinyl)phenyl]-2-(1-methyl-2-oxopyrrolidin-3-yl)acetyl]amino]-2-methylphenyl]propanoic acid

C28H28ClN3O4 — CID 155529702

About 3-[3-[[2-[4-(5-chloro-3-pyridinyl)phenyl]-2-(1-methyl-2-oxopyrrolidin-3-yl)acetyl]amino]-2-methylphenyl]propanoic acid

3-[3-[[2-[4-(5-chloro-3-pyridinyl)phenyl]-2-(1-methyl-2-oxopyrrolidin-3-yl)acetyl]amino]-2-methylphenyl]propanoic acid (PubChem CID 155529702) has the molecular formula C28H28ClN3O4 and a molecular weight of 506.00 g/mol. Its IUPAC name is 3-[3-[[2-[4-(5-chloro-3-pyridinyl)phenyl]-2-(1-methyl-2-oxopyrrolidin-3-yl)acetyl]amino]-2-methylphenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[[2-[4-(5-chloro-3-pyridinyl)phenyl]-2-(1-methyl-2-oxopyrrolidin-3-yl)acetyl]amino]-2-methylphenyl]propanoic acid
• PubChem CID: 155529702
• Molecular Formula: C28H28ClN3O4
• Molecular Weight: 506.00 g/mol
• Exact Mass: 505.18
• IUPAC Name: 3-[3-[[2-[4-(5-chloro-3-pyridinyl)phenyl]-2-(1-methyl-2-oxopyrrolidin-3-yl)acetyl]amino]-2-methylphenyl]propanoic acid
• SMILES: Cc1c(CCC(=O)O)cccc1NC(=O)C(c1ccc(-c2cncc(Cl)c2)cc1)C1CCN(C)C1=O
• InChI: InChI=1S/C28H28ClN3O4/c1-17-18(10-11-25(33)34)4-3-5-24(17)31-27(35)26(23-12-13-32(2)28(23)36)20-8-6-19(7-9-20)21-14-22(29)16-30-15-21/h3-9,14-16,23,26H,10-13H2,1-2H3,(H,31,35)(H,33,34)
• InChIKey: MLBTZVKJCAQEHY-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 99.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.00
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-[4-(5-chloro-3-pyridinyl)phenyl]-2-(1-methyl-2-oxopyrrolidin-3-yl)acetyl]amino]-2-methylphenyl]propanoic acid?

The IUPAC name of 3-[3-[[2-[4-(5-chloro-3-pyridinyl)phenyl]-2-(1-methyl-2-oxopyrrolidin-3-yl)acetyl]amino]-2-methylphenyl]propanoic acid (CID 155529702) is 3-[3-[[2-[4-(5-chloro-3-pyridinyl)phenyl]-2-(1-methyl-2-oxopyrrolidin-3-yl)acetyl]amino]-2-methylphenyl]propanoic acid.

What is the SMILES notation for 3-[3-[[2-[4-(5-chloro-3-pyridinyl)phenyl]-2-(1-methyl-2-oxopyrrolidin-3-yl)acetyl]amino]-2-methylphenyl]propanoic acid?

The canonical SMILES for 3-[3-[[2-[4-(5-chloro-3-pyridinyl)phenyl]-2-(1-methyl-2-oxopyrrolidin-3-yl)acetyl]amino]-2-methylphenyl]propanoic acid is Cc1c(CCC(=O)O)cccc1NC(=O)C(c1ccc(-c2cncc(Cl)c2)cc1)C1CCN(C)C1=O.

What is the InChIKey of 3-[3-[[2-[4-(5-chloro-3-pyridinyl)phenyl]-2-(1-methyl-2-oxopyrrolidin-3-yl)acetyl]amino]-2-methylphenyl]propanoic acid?

The InChIKey is MLBTZVKJCAQEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O4/c1-17-18(10-11-25(33)34)4-3-5-24(17)31-27(35)26(23-12-13-32(2)28(23)36)20-8-6-19(7-9-20)21-14-22(29)16-30-15-21/h3-9,14-16,23,26H,10-13H2,1-2H3,(H,31,35)(H,33,34).

What are the key properties of 3-[3-[[2-[4-(5-chloro-3-pyridinyl)phenyl]-2-(1-methyl-2-oxopyrrolidin-3-yl)acetyl]amino]-2-methylphenyl]propanoic acid?

3-[3-[[2-[4-(5-chloro-3-pyridinyl)phenyl]-2-(1-methyl-2-oxopyrrolidin-3-yl)acetyl]amino]-2-methylphenyl]propanoic acid has a molecular weight of 506.00 g/mol, XLogP of 4.93, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[2-[4-(5-chloro-3-pyridinyl)phenyl]-2-(1-methyl-2-oxopyrrolidin-3-yl)acetyl]amino]-2-methylphenyl]propanoic acid is sourced from PubChem (CID 155529702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).