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

C32H29F2N3O6S — CID 69429045

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

3-[[2-[2-[(2,5-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(4-sulfamoylphenyl)ethyl]amino]propanoic acid (PubChem CID 69429045) has the molecular formula C32H29F2N3O6S and a molecular weight of 621.66 g/mol. Its IUPAC name is 3-[[2-[2-[(2,5-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(4-sulfamoylphenyl)ethyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[2-[(2,5-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(4-sulfamoylphenyl)ethyl]amino]propanoic acid
• PubChem CID: 69429045
• Molecular Formula: C32H29F2N3O6S
• Molecular Weight: 621.66 g/mol
• Exact Mass: 621.17
• IUPAC Name: 3-[[2-[2-[(2,5-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(4-sulfamoylphenyl)ethyl]amino]propanoic acid
• SMILES: NS(=O)(=O)c1ccc(CCN(CCC(=O)O)C(=O)c2ccccc2-c2ccccc2C(=O)NCc2cc(F)ccc2F)cc1
• InChI: InChI=1S/C32H29F2N3O6S/c33-23-11-14-29(34)22(19-23)20-36-31(40)27-7-3-1-5-25(27)26-6-2-4-8-28(26)32(41)37(18-16-30(38)39)17-15-21-9-12-24(13-10-21)44(35,42)43/h1-14,19H,15-18,20H2,(H,36,40)(H,38,39)(H2,35,42,43)
• InChIKey: WOIWGZXSIDCTSK-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 146.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.66
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[[2-[2-[(2,5-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(4-sulfamoylphenyl)ethyl]amino]propanoic acid (CID 69429045) is 3-[[2-[2-[(2,5-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(4-sulfamoylphenyl)ethyl]amino]propanoic acid.

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

The canonical SMILES for 3-[[2-[2-[(2,5-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(4-sulfamoylphenyl)ethyl]amino]propanoic acid is NS(=O)(=O)c1ccc(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-sulfamoylphenyl)ethyl]amino]propanoic acid?

The InChIKey is WOIWGZXSIDCTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F2N3O6S/c33-23-11-14-29(34)22(19-23)20-36-31(40)27-7-3-1-5-25(27)26-6-2-4-8-28(26)32(41)37(18-16-30(38)39)17-15-21-9-12-24(13-10-21)44(35,42)43/h1-14,19H,15-18,20H2,(H,36,40)(H,38,39)(H2,35,42,43).

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

3-[[2-[2-[(2,5-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(4-sulfamoylphenyl)ethyl]amino]propanoic acid has a molecular weight of 621.66 g/mol, XLogP of 4.37, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[2-[(2,5-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(4-sulfamoylphenyl)ethyl]amino]propanoic acid is sourced from PubChem (CID 69429045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).