3-[2-(2,5-dimethoxyphenyl)ethyl-[2-[2-[(2-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid

C34H33FN2O6 — CID 69434197

About 3-[2-(2,5-dimethoxyphenyl)ethyl-[2-[2-[(2-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid

3-[2-(2,5-dimethoxyphenyl)ethyl-[2-[2-[(2-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid (PubChem CID 69434197) has the molecular formula C34H33FN2O6 and a molecular weight of 584.64 g/mol. Its IUPAC name is 3-[2-(2,5-dimethoxyphenyl)ethyl-[2-[2-[(2-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-(2,5-dimethoxyphenyl)ethyl-[2-[2-[(2-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid
• PubChem CID: 69434197
• Molecular Formula: C34H33FN2O6
• Molecular Weight: 584.64 g/mol
• Exact Mass: 584.23
• IUPAC Name: 3-[2-(2,5-dimethoxyphenyl)ethyl-[2-[2-[(2-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid
• SMILES: COc1ccc(OC)c(CCN(CCC(=O)O)C(=O)c2ccccc2-c2ccccc2C(=O)NCc2ccccc2F)c1
• InChI: InChI=1S/C34H33FN2O6/c1-42-25-15-16-31(43-2)23(21-25)17-19-37(20-18-32(38)39)34(41)29-13-7-5-11-27(29)26-10-4-6-12-28(26)33(40)36-22-24-9-3-8-14-30(24)35/h3-16,21H,17-20,22H2,1-2H3,(H,36,40)(H,38,39)
• InChIKey: INGPAKPKJFZPFB-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.64
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,5-dimethoxyphenyl)ethyl-[2-[2-[(2-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[2-(2,5-dimethoxyphenyl)ethyl-[2-[2-[(2-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid (CID 69434197) is 3-[2-(2,5-dimethoxyphenyl)ethyl-[2-[2-[(2-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[2-(2,5-dimethoxyphenyl)ethyl-[2-[2-[(2-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[2-(2,5-dimethoxyphenyl)ethyl-[2-[2-[(2-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid is COc1ccc(OC)c(CCN(CCC(=O)O)C(=O)c2ccccc2-c2ccccc2C(=O)NCc2ccccc2F)c1.

What is the InChIKey of 3-[2-(2,5-dimethoxyphenyl)ethyl-[2-[2-[(2-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid?

The InChIKey is INGPAKPKJFZPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33FN2O6/c1-42-25-15-16-31(43-2)23(21-25)17-19-37(20-18-32(38)39)34(41)29-13-7-5-11-27(29)26-10-4-6-12-28(26)33(40)36-22-24-9-3-8-14-30(24)35/h3-16,21H,17-20,22H2,1-2H3,(H,36,40)(H,38,39).

What are the key properties of 3-[2-(2,5-dimethoxyphenyl)ethyl-[2-[2-[(2-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid?

3-[2-(2,5-dimethoxyphenyl)ethyl-[2-[2-[(2-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid has a molecular weight of 584.64 g/mol, XLogP of 5.60, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(2,5-dimethoxyphenyl)ethyl-[2-[2-[(2-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 69434197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).