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

C33H34N4O3S — CID 100607366

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

3-[3-[(4R,5S)-3-(4-cyclopentyloxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid (PubChem CID 100607366) has the molecular formula C33H34N4O3S and a molecular weight of 566.73 g/mol. Its IUPAC name is 3-[3-[(4R,5S)-3-(4-cyclopentyloxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid.

Molecular Properties

• Compound Name: 3-[3-[(4R,5S)-3-(4-cyclopentyloxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid
• PubChem CID: 100607366
• Molecular Formula: C33H34N4O3S
• Molecular Weight: 566.73 g/mol
• Exact Mass: 566.24
• IUPAC Name: 3-[3-[(4R,5S)-3-(4-cyclopentyloxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid
• SMILES: Cc1ccc(C(=O)O)cc1-n1c(C)cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC3CCCC3)cc2)c1C
• InChI: InChI=1S/C33H34N4O3S/c1-20-11-12-23(32(38)39)19-29(20)36-21(2)18-27(22(36)3)31-30(28-10-6-7-17-34-28)35-33(41)37(31)24-13-15-26(16-14-24)40-25-8-4-5-9-25/h6-7,10-19,25,30-31H,4-5,8-9H2,1-3H3,(H,35,41)(H,38,39)/t30-,31-/m1/s1
• InChIKey: KBXBWBMACNZYBZ-FIRIVFDPSA-N
• XLogP: 6.99
• TPSA: 79.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.73
LogP ≤ 5	6.99
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,5S)-3-(4-cyclopentyloxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid?

The IUPAC name of 3-[3-[(4R,5S)-3-(4-cyclopentyloxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid (CID 100607366) is 3-[3-[(4R,5S)-3-(4-cyclopentyloxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid.

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

The canonical SMILES for 3-[3-[(4R,5S)-3-(4-cyclopentyloxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1-n1c(C)cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC3CCCC3)cc2)c1C.

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

The InChIKey is KBXBWBMACNZYBZ-FIRIVFDPSA-N. The full InChI is InChI=1S/C33H34N4O3S/c1-20-11-12-23(32(38)39)19-29(20)36-21(2)18-27(22(36)3)31-30(28-10-6-7-17-34-28)35-33(41)37(31)24-13-15-26(16-14-24)40-25-8-4-5-9-25/h6-7,10-19,25,30-31H,4-5,8-9H2,1-3H3,(H,35,41)(H,38,39)/t30-,31-/m1/s1.

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

3-[3-[(4R,5S)-3-(4-cyclopentyloxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid has a molecular weight of 566.73 g/mol, XLogP of 6.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(4R,5S)-3-(4-cyclopentyloxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid is sourced from PubChem (CID 100607366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).