3-[[2-[2-[(2,6-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]propanoic acid

C34H32F2N2O6 — CID 69427892

About 3-[[2-[2-[(2,6-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]propanoic acid

3-[[2-[2-[(2,6-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]propanoic acid (PubChem CID 69427892) has the molecular formula C34H32F2N2O6 and a molecular weight of 602.63 g/mol. Its IUPAC name is 3-[[2-[2-[(2,6-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[2-[(2,6-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]propanoic acid
• PubChem CID: 69427892
• Molecular Formula: C34H32F2N2O6
• Molecular Weight: 602.63 g/mol
• Exact Mass: 602.22
• IUPAC Name: 3-[[2-[2-[(2,6-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]propanoic acid
• SMILES: COc1ccc(CCN(CCC(=O)O)C(=O)c2ccccc2-c2ccccc2C(=O)NCc2c(F)cccc2F)cc1OC
• InChI: InChI=1S/C34H32F2N2O6/c1-43-30-15-14-22(20-31(30)44-2)16-18-38(19-17-32(39)40)34(42)26-11-6-4-9-24(26)23-8-3-5-10-25(23)33(41)37-21-27-28(35)12-7-13-29(27)36/h3-15,20H,16-19,21H2,1-2H3,(H,37,41)(H,39,40)
• InChIKey: IWDBLOWFGSFIAX-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.63
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-[(2,6-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]propanoic acid?

The IUPAC name of 3-[[2-[2-[(2,6-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]propanoic acid (CID 69427892) is 3-[[2-[2-[(2,6-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]propanoic acid.

What is the SMILES notation for 3-[[2-[2-[(2,6-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]propanoic acid?

The canonical SMILES for 3-[[2-[2-[(2,6-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]propanoic acid is COc1ccc(CCN(CCC(=O)O)C(=O)c2ccccc2-c2ccccc2C(=O)NCc2c(F)cccc2F)cc1OC.

What is the InChIKey of 3-[[2-[2-[(2,6-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]propanoic acid?

The InChIKey is IWDBLOWFGSFIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F2N2O6/c1-43-30-15-14-22(20-31(30)44-2)16-18-38(19-17-32(39)40)34(42)26-11-6-4-9-24(26)23-8-3-5-10-25(23)33(41)37-21-27-28(35)12-7-13-29(27)36/h3-15,20H,16-19,21H2,1-2H3,(H,37,41)(H,39,40).

What are the key properties of 3-[[2-[2-[(2,6-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]propanoic acid?

3-[[2-[2-[(2,6-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]propanoic acid has a molecular weight of 602.63 g/mol, XLogP of 5.74, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[2-[(2,6-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]propanoic acid is sourced from PubChem (CID 69427892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).