2-[[2-[4-[4-[(3S)-1-benzoylpyrrolidin-3-yl]sulfanylphenoxy]phenyl]acetyl]amino]benzoic acid

C32H28N2O5S — CID 59111571

About 2-[[2-[4-[4-[(3S)-1-benzoylpyrrolidin-3-yl]sulfanylphenoxy]phenyl]acetyl]amino]benzoic acid

2-[[2-[4-[4-[(3S)-1-benzoylpyrrolidin-3-yl]sulfanylphenoxy]phenyl]acetyl]amino]benzoic acid (PubChem CID 59111571) has the molecular formula C32H28N2O5S and a molecular weight of 552.65 g/mol. Its IUPAC name is 2-[[2-[4-[4-[(3S)-1-benzoylpyrrolidin-3-yl]sulfanylphenoxy]phenyl]acetyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 2-[[2-[4-[4-[(3S)-1-benzoylpyrrolidin-3-yl]sulfanylphenoxy]phenyl]acetyl]amino]benzoic acid
• PubChem CID: 59111571
• Molecular Formula: C32H28N2O5S
• Molecular Weight: 552.65 g/mol
• Exact Mass: 552.17
• IUPAC Name: 2-[[2-[4-[4-[(3S)-1-benzoylpyrrolidin-3-yl]sulfanylphenoxy]phenyl]acetyl]amino]benzoic acid
• SMILES: O=C(Cc1ccc(Oc2ccc(S[C@H]3CCN(C(=O)c4ccccc4)C3)cc2)cc1)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C32H28N2O5S/c35-30(33-29-9-5-4-8-28(29)32(37)38)20-22-10-12-24(13-11-22)39-25-14-16-26(17-15-25)40-27-18-19-34(21-27)31(36)23-6-2-1-3-7-23/h1-17,27H,18-21H2,(H,33,35)(H,37,38)/t27-/m0/s1
• InChIKey: XJAMTUQAPXWFSK-MHZLTWQESA-N
• XLogP: 6.37
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.65
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[4-[(3S)-1-benzoylpyrrolidin-3-yl]sulfanylphenoxy]phenyl]acetyl]amino]benzoic acid?

The IUPAC name of 2-[[2-[4-[4-[(3S)-1-benzoylpyrrolidin-3-yl]sulfanylphenoxy]phenyl]acetyl]amino]benzoic acid (CID 59111571) is 2-[[2-[4-[4-[(3S)-1-benzoylpyrrolidin-3-yl]sulfanylphenoxy]phenyl]acetyl]amino]benzoic acid.

What is the SMILES notation for 2-[[2-[4-[4-[(3S)-1-benzoylpyrrolidin-3-yl]sulfanylphenoxy]phenyl]acetyl]amino]benzoic acid?

The canonical SMILES for 2-[[2-[4-[4-[(3S)-1-benzoylpyrrolidin-3-yl]sulfanylphenoxy]phenyl]acetyl]amino]benzoic acid is O=C(Cc1ccc(Oc2ccc(S[C@H]3CCN(C(=O)c4ccccc4)C3)cc2)cc1)Nc1ccccc1C(=O)O.

What is the InChIKey of 2-[[2-[4-[4-[(3S)-1-benzoylpyrrolidin-3-yl]sulfanylphenoxy]phenyl]acetyl]amino]benzoic acid?

The InChIKey is XJAMTUQAPXWFSK-MHZLTWQESA-N. The full InChI is InChI=1S/C32H28N2O5S/c35-30(33-29-9-5-4-8-28(29)32(37)38)20-22-10-12-24(13-11-22)39-25-14-16-26(17-15-25)40-27-18-19-34(21-27)31(36)23-6-2-1-3-7-23/h1-17,27H,18-21H2,(H,33,35)(H,37,38)/t27-/m0/s1.

What are the key properties of 2-[[2-[4-[4-[(3S)-1-benzoylpyrrolidin-3-yl]sulfanylphenoxy]phenyl]acetyl]amino]benzoic acid?

2-[[2-[4-[4-[(3S)-1-benzoylpyrrolidin-3-yl]sulfanylphenoxy]phenyl]acetyl]amino]benzoic acid has a molecular weight of 552.65 g/mol, XLogP of 6.37, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[4-[4-[(3S)-1-benzoylpyrrolidin-3-yl]sulfanylphenoxy]phenyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 59111571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).