3-[3-[(4R,5R)-3-(4-cyclopentyloxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid

C32H32N4O3S — CID 100606710

About 3-[3-[(4R,5R)-3-(4-cyclopentyloxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid

3-[3-[(4R,5R)-3-(4-cyclopentyloxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid (PubChem CID 100606710) has the molecular formula C32H32N4O3S and a molecular weight of 552.70 g/mol. Its IUPAC name is 3-[3-[(4R,5R)-3-(4-cyclopentyloxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[3-[(4R,5R)-3-(4-cyclopentyloxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid
• PubChem CID: 100606710
• Molecular Formula: C32H32N4O3S
• Molecular Weight: 552.70 g/mol
• Exact Mass: 552.22
• IUPAC Name: 3-[3-[(4R,5R)-3-(4-cyclopentyloxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid
• SMILES: Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC3CCCC3)cc2)c(C)n1-c1cccc(C(=O)O)c1
• InChI: InChI=1S/C32H32N4O3S/c1-20-18-27(21(2)35(20)24-9-7-8-22(19-24)31(37)38)30-29(28-12-5-6-17-33-28)34-32(40)36(30)23-13-15-26(16-14-23)39-25-10-3-4-11-25/h5-9,12-19,25,29-30H,3-4,10-11H2,1-2H3,(H,34,40)(H,37,38)/t29-,30+/m0/s1
• InChIKey: VYCOLKYFXYAKKM-XZWHSSHBSA-N
• XLogP: 6.69
• TPSA: 79.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.70
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4R,5R)-3-(4-cyclopentyloxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid?

The IUPAC name of 3-[3-[(4R,5R)-3-(4-cyclopentyloxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid (CID 100606710) is 3-[3-[(4R,5R)-3-(4-cyclopentyloxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid.

What is the SMILES notation for 3-[3-[(4R,5R)-3-(4-cyclopentyloxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid?

The canonical SMILES for 3-[3-[(4R,5R)-3-(4-cyclopentyloxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid is Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC3CCCC3)cc2)c(C)n1-c1cccc(C(=O)O)c1.

What is the InChIKey of 3-[3-[(4R,5R)-3-(4-cyclopentyloxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid?

The InChIKey is VYCOLKYFXYAKKM-XZWHSSHBSA-N. The full InChI is InChI=1S/C32H32N4O3S/c1-20-18-27(21(2)35(20)24-9-7-8-22(19-24)31(37)38)30-29(28-12-5-6-17-33-28)34-32(40)36(30)23-13-15-26(16-14-23)39-25-10-3-4-11-25/h5-9,12-19,25,29-30H,3-4,10-11H2,1-2H3,(H,34,40)(H,37,38)/t29-,30+/m0/s1.

What are the key properties of 3-[3-[(4R,5R)-3-(4-cyclopentyloxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid?

3-[3-[(4R,5R)-3-(4-cyclopentyloxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid has a molecular weight of 552.70 g/mol, XLogP of 6.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(4R,5R)-3-(4-cyclopentyloxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid is sourced from PubChem (CID 100606710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).