3-[[2-[2-[(2,5-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(4-methylphenyl)ethyl]amino]propanoic acid

C33H30F2N2O4 — CID 69426125

About 3-[[2-[2-[(2,5-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(4-methylphenyl)ethyl]amino]propanoic acid

3-[[2-[2-[(2,5-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(4-methylphenyl)ethyl]amino]propanoic acid (PubChem CID 69426125) has the molecular formula C33H30F2N2O4 and a molecular weight of 556.61 g/mol. Its IUPAC name is 3-[[2-[2-[(2,5-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(4-methylphenyl)ethyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[2-[(2,5-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(4-methylphenyl)ethyl]amino]propanoic acid
• PubChem CID: 69426125
• Molecular Formula: C33H30F2N2O4
• Molecular Weight: 556.61 g/mol
• Exact Mass: 556.22
• IUPAC Name: 3-[[2-[2-[(2,5-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(4-methylphenyl)ethyl]amino]propanoic acid
• SMILES: Cc1ccc(CCN(CCC(=O)O)C(=O)c2ccccc2-c2ccccc2C(=O)NCc2cc(F)ccc2F)cc1
• InChI: InChI=1S/C33H30F2N2O4/c1-22-10-12-23(13-11-22)16-18-37(19-17-31(38)39)33(41)29-9-5-3-7-27(29)26-6-2-4-8-28(26)32(40)36-21-24-20-25(34)14-15-30(24)35/h2-15,20H,16-19,21H2,1H3,(H,36,40)(H,38,39)
• InChIKey: PONVEHPHOJGRHQ-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.61
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-[(2,5-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(4-methylphenyl)ethyl]amino]propanoic acid?

The IUPAC name of 3-[[2-[2-[(2,5-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(4-methylphenyl)ethyl]amino]propanoic acid (CID 69426125) is 3-[[2-[2-[(2,5-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(4-methylphenyl)ethyl]amino]propanoic acid.

What is the SMILES notation for 3-[[2-[2-[(2,5-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(4-methylphenyl)ethyl]amino]propanoic acid?

The canonical SMILES for 3-[[2-[2-[(2,5-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(4-methylphenyl)ethyl]amino]propanoic acid is Cc1ccc(CCN(CCC(=O)O)C(=O)c2ccccc2-c2ccccc2C(=O)NCc2cc(F)ccc2F)cc1.

What is the InChIKey of 3-[[2-[2-[(2,5-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(4-methylphenyl)ethyl]amino]propanoic acid?

The InChIKey is PONVEHPHOJGRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F2N2O4/c1-22-10-12-23(13-11-22)16-18-37(19-17-31(38)39)33(41)29-9-5-3-7-27(29)26-6-2-4-8-28(26)32(40)36-21-24-20-25(34)14-15-30(24)35/h2-15,20H,16-19,21H2,1H3,(H,36,40)(H,38,39).

What are the key properties of 3-[[2-[2-[(2,5-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(4-methylphenyl)ethyl]amino]propanoic acid?

3-[[2-[2-[(2,5-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(4-methylphenyl)ethyl]amino]propanoic acid has a molecular weight of 556.61 g/mol, XLogP of 6.03, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[2-[(2,5-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(4-methylphenyl)ethyl]amino]propanoic acid is sourced from PubChem (CID 69426125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).