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

C35H34F2N2O6 — CID 69430389

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

3-[[2-[2-[(2,6-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(3-ethoxy-4-methoxyphenyl)ethyl]amino]propanoic acid (PubChem CID 69430389) has the molecular formula C35H34F2N2O6 and a molecular weight of 616.66 g/mol. Its IUPAC name is 3-[[2-[2-[(2,6-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(3-ethoxy-4-methoxyphenyl)ethyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[2-[(2,6-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(3-ethoxy-4-methoxyphenyl)ethyl]amino]propanoic acid
• PubChem CID: 69430389
• Molecular Formula: C35H34F2N2O6
• Molecular Weight: 616.66 g/mol
• Exact Mass: 616.24
• IUPAC Name: 3-[[2-[2-[(2,6-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(3-ethoxy-4-methoxyphenyl)ethyl]amino]propanoic acid
• SMILES: CCOc1cc(CCN(CCC(=O)O)C(=O)c2ccccc2-c2ccccc2C(=O)NCc2c(F)cccc2F)ccc1OC
• InChI: InChI=1S/C35H34F2N2O6/c1-3-45-32-21-23(15-16-31(32)44-2)17-19-39(20-18-33(40)41)35(43)27-12-7-5-10-25(27)24-9-4-6-11-26(24)34(42)38-22-28-29(36)13-8-14-30(28)37/h4-16,21H,3,17-20,22H2,1-2H3,(H,38,42)(H,40,41)
• InChIKey: DHTJKEPZUVUCHQ-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.66
LogP ≤ 5	6.13
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-ethoxy-4-methoxyphenyl)ethyl]amino]propanoic acid?

The IUPAC name of 3-[[2-[2-[(2,6-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(3-ethoxy-4-methoxyphenyl)ethyl]amino]propanoic acid (CID 69430389) is 3-[[2-[2-[(2,6-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(3-ethoxy-4-methoxyphenyl)ethyl]amino]propanoic acid.

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

The canonical SMILES for 3-[[2-[2-[(2,6-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(3-ethoxy-4-methoxyphenyl)ethyl]amino]propanoic acid is CCOc1cc(CCN(CCC(=O)O)C(=O)c2ccccc2-c2ccccc2C(=O)NCc2c(F)cccc2F)ccc1OC.

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

The InChIKey is DHTJKEPZUVUCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F2N2O6/c1-3-45-32-21-23(15-16-31(32)44-2)17-19-39(20-18-33(40)41)35(43)27-12-7-5-10-25(27)24-9-4-6-11-26(24)34(42)38-22-28-29(36)13-8-14-30(28)37/h4-16,21H,3,17-20,22H2,1-2H3,(H,38,42)(H,40,41).

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

3-[[2-[2-[(2,6-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(3-ethoxy-4-methoxyphenyl)ethyl]amino]propanoic acid has a molecular weight of 616.66 g/mol, XLogP of 6.13, 14 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-ethoxy-4-methoxyphenyl)ethyl]amino]propanoic acid is sourced from PubChem (CID 69430389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).