4-[4-[6-[(4-ethylphenyl)carbamoylamino]-2-methyl-3-pyridinyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid

C33H33N3O4 — CID 143314394

About 4-[4-[6-[(4-ethylphenyl)carbamoylamino]-2-methyl-3-pyridinyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid

4-[4-[6-[(4-ethylphenyl)carbamoylamino]-2-methyl-3-pyridinyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid (PubChem CID 143314394) has the molecular formula C33H33N3O4 and a molecular weight of 535.64 g/mol. Its IUPAC name is 4-[4-[6-[(4-ethylphenyl)carbamoylamino]-2-methyl-3-pyridinyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid.

Molecular Properties

• Compound Name: 4-[4-[6-[(4-ethylphenyl)carbamoylamino]-2-methyl-3-pyridinyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid
• PubChem CID: 143314394
• Molecular Formula: C33H33N3O4
• Molecular Weight: 535.64 g/mol
• Exact Mass: 535.25
• IUPAC Name: 4-[4-[6-[(4-ethylphenyl)carbamoylamino]-2-methyl-3-pyridinyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid
• SMILES: CCc1ccc(NC(=O)Nc2ccc(-c3ccc(C(=O)CC(CCc4ccccc4)C(=O)O)cc3)c(C)n2)cc1
• InChI: InChI=1S/C33H33N3O4/c1-3-23-10-17-28(18-11-23)35-33(40)36-31-20-19-29(22(2)34-31)25-13-15-26(16-14-25)30(37)21-27(32(38)39)12-9-24-7-5-4-6-8-24/h4-8,10-11,13-20,27H,3,9,12,21H2,1-2H3,(H,38,39)(H2,34,35,36,40)
• InChIKey: VAPJWXZLFYJCFK-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 108.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.64
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-[(4-ethylphenyl)carbamoylamino]-2-methyl-3-pyridinyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid?

The IUPAC name of 4-[4-[6-[(4-ethylphenyl)carbamoylamino]-2-methyl-3-pyridinyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid (CID 143314394) is 4-[4-[6-[(4-ethylphenyl)carbamoylamino]-2-methyl-3-pyridinyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid.

What is the SMILES notation for 4-[4-[6-[(4-ethylphenyl)carbamoylamino]-2-methyl-3-pyridinyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid?

The canonical SMILES for 4-[4-[6-[(4-ethylphenyl)carbamoylamino]-2-methyl-3-pyridinyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid is CCc1ccc(NC(=O)Nc2ccc(-c3ccc(C(=O)CC(CCc4ccccc4)C(=O)O)cc3)c(C)n2)cc1.

What is the InChIKey of 4-[4-[6-[(4-ethylphenyl)carbamoylamino]-2-methyl-3-pyridinyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid?

The InChIKey is VAPJWXZLFYJCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N3O4/c1-3-23-10-17-28(18-11-23)35-33(40)36-31-20-19-29(22(2)34-31)25-13-15-26(16-14-25)30(37)21-27(32(38)39)12-9-24-7-5-4-6-8-24/h4-8,10-11,13-20,27H,3,9,12,21H2,1-2H3,(H,38,39)(H2,34,35,36,40).

What are the key properties of 4-[4-[6-[(4-ethylphenyl)carbamoylamino]-2-methyl-3-pyridinyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid?

4-[4-[6-[(4-ethylphenyl)carbamoylamino]-2-methyl-3-pyridinyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid has a molecular weight of 535.64 g/mol, XLogP of 7.17, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[6-[(4-ethylphenyl)carbamoylamino]-2-methyl-3-pyridinyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid is sourced from PubChem (CID 143314394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).