2-[2-[[(1S)-1-carboxy-2-(4-phenylphenyl)ethyl]-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]ethylsulfamoyl]benzoic acid

C38H31F3N2O7S — CID 58717700

About 2-[2-[[(1S)-1-carboxy-2-(4-phenylphenyl)ethyl]-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]ethylsulfamoyl]benzoic acid

2-[2-[[(1S)-1-carboxy-2-(4-phenylphenyl)ethyl]-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]ethylsulfamoyl]benzoic acid (PubChem CID 58717700) has the molecular formula C38H31F3N2O7S and a molecular weight of 716.73 g/mol. Its IUPAC name is 2-[2-[[(1S)-1-carboxy-2-(4-phenylphenyl)ethyl]-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]ethylsulfamoyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[2-[[(1S)-1-carboxy-2-(4-phenylphenyl)ethyl]-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]ethylsulfamoyl]benzoic acid
• PubChem CID: 58717700
• Molecular Formula: C38H31F3N2O7S
• Molecular Weight: 716.73 g/mol
• Exact Mass: 716.18
• IUPAC Name: 2-[2-[[(1S)-1-carboxy-2-(4-phenylphenyl)ethyl]-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]ethylsulfamoyl]benzoic acid
• SMILES: O=C(O)c1ccccc1S(=O)(=O)NCCN(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
• InChI: InChI=1S/C38H31F3N2O7S/c39-38(40,41)31-20-18-29(19-21-31)28-14-16-30(17-15-28)35(44)43(23-22-42-51(49,50)34-9-5-4-8-32(34)36(45)46)33(37(47)48)24-25-10-12-27(13-11-25)26-6-2-1-3-7-26/h1-21,33,42H,22-24H2,(H,45,46)(H,47,48)/t33-/m0/s1
• InChIKey: AZXRHGMOGXWTGI-XIFFEERXSA-N
• XLogP: 6.85
• TPSA: 141.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.73
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(1S)-1-carboxy-2-(4-phenylphenyl)ethyl]-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]ethylsulfamoyl]benzoic acid?

The IUPAC name of 2-[2-[[(1S)-1-carboxy-2-(4-phenylphenyl)ethyl]-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]ethylsulfamoyl]benzoic acid (CID 58717700) is 2-[2-[[(1S)-1-carboxy-2-(4-phenylphenyl)ethyl]-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]ethylsulfamoyl]benzoic acid.

What is the SMILES notation for 2-[2-[[(1S)-1-carboxy-2-(4-phenylphenyl)ethyl]-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]ethylsulfamoyl]benzoic acid?

The canonical SMILES for 2-[2-[[(1S)-1-carboxy-2-(4-phenylphenyl)ethyl]-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]ethylsulfamoyl]benzoic acid is O=C(O)c1ccccc1S(=O)(=O)NCCN(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O.

What is the InChIKey of 2-[2-[[(1S)-1-carboxy-2-(4-phenylphenyl)ethyl]-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]ethylsulfamoyl]benzoic acid?

The InChIKey is AZXRHGMOGXWTGI-XIFFEERXSA-N. The full InChI is InChI=1S/C38H31F3N2O7S/c39-38(40,41)31-20-18-29(19-21-31)28-14-16-30(17-15-28)35(44)43(23-22-42-51(49,50)34-9-5-4-8-32(34)36(45)46)33(37(47)48)24-25-10-12-27(13-11-25)26-6-2-1-3-7-26/h1-21,33,42H,22-24H2,(H,45,46)(H,47,48)/t33-/m0/s1.

What are the key properties of 2-[2-[[(1S)-1-carboxy-2-(4-phenylphenyl)ethyl]-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]ethylsulfamoyl]benzoic acid?

2-[2-[[(1S)-1-carboxy-2-(4-phenylphenyl)ethyl]-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]ethylsulfamoyl]benzoic acid has a molecular weight of 716.73 g/mol, XLogP of 6.85, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[(1S)-1-carboxy-2-(4-phenylphenyl)ethyl]-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]ethylsulfamoyl]benzoic acid is sourced from PubChem (CID 58717700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).