2-[4-[(2S)-2-carboxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]ethyl]phenoxy]benzoic acid

C28H28N2O8S — CID 54558622

About 2-[4-[(2S)-2-carboxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]ethyl]phenoxy]benzoic acid

2-[4-[(2S)-2-carboxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]ethyl]phenoxy]benzoic acid (PubChem CID 54558622) has the molecular formula C28H28N2O8S and a molecular weight of 552.61 g/mol. Its IUPAC name is 2-[4-[(2S)-2-carboxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]ethyl]phenoxy]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[(2S)-2-carboxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]ethyl]phenoxy]benzoic acid
• PubChem CID: 54558622
• Molecular Formula: C28H28N2O8S
• Molecular Weight: 552.61 g/mol
• Exact Mass: 552.16
• IUPAC Name: 2-[4-[(2S)-2-carboxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]ethyl]phenoxy]benzoic acid
• SMILES: Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(Oc3ccccc3C(=O)O)cc2)C(=O)O)cc1
• InChI: InChI=1S/C28H28N2O8S/c1-18-8-14-21(15-9-18)39(36,37)30-16-4-6-24(30)26(31)29-23(28(34)35)17-19-10-12-20(13-11-19)38-25-7-3-2-5-22(25)27(32)33/h2-3,5,7-15,23-24H,4,6,16-17H2,1H3,(H,29,31)(H,32,33)(H,34,35)/t23-,24-/m0/s1
• InChIKey: ZOYUEXIJICZYSR-ZEQRLZLVSA-N
• XLogP: 3.45
• TPSA: 150.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.61
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-2-carboxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]ethyl]phenoxy]benzoic acid?

The IUPAC name of 2-[4-[(2S)-2-carboxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]ethyl]phenoxy]benzoic acid (CID 54558622) is 2-[4-[(2S)-2-carboxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]ethyl]phenoxy]benzoic acid.

What is the SMILES notation for 2-[4-[(2S)-2-carboxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]ethyl]phenoxy]benzoic acid?

The canonical SMILES for 2-[4-[(2S)-2-carboxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]ethyl]phenoxy]benzoic acid is Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(Oc3ccccc3C(=O)O)cc2)C(=O)O)cc1.

What is the InChIKey of 2-[4-[(2S)-2-carboxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]ethyl]phenoxy]benzoic acid?

The InChIKey is ZOYUEXIJICZYSR-ZEQRLZLVSA-N. The full InChI is InChI=1S/C28H28N2O8S/c1-18-8-14-21(15-9-18)39(36,37)30-16-4-6-24(30)26(31)29-23(28(34)35)17-19-10-12-20(13-11-19)38-25-7-3-2-5-22(25)27(32)33/h2-3,5,7-15,23-24H,4,6,16-17H2,1H3,(H,29,31)(H,32,33)(H,34,35)/t23-,24-/m0/s1.

What are the key properties of 2-[4-[(2S)-2-carboxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]ethyl]phenoxy]benzoic acid?

2-[4-[(2S)-2-carboxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]ethyl]phenoxy]benzoic acid has a molecular weight of 552.61 g/mol, XLogP of 3.45, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2S)-2-carboxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]ethyl]phenoxy]benzoic acid is sourced from PubChem (CID 54558622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).