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

C32H33N5O3S — CID 100675212

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

3-[3-[(4R,5S)-3-[3-(2-ethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid (PubChem CID 100675212) has the molecular formula C32H33N5O3S and a molecular weight of 567.72 g/mol. Its IUPAC name is 3-[3-[(4R,5S)-3-[3-(2-ethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[3-[(4R,5S)-3-[3-(2-ethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid
• PubChem CID: 100675212
• Molecular Formula: C32H33N5O3S
• Molecular Weight: 567.72 g/mol
• Exact Mass: 567.23
• IUPAC Name: 3-[3-[(4R,5S)-3-[3-(2-ethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid
• SMILES: CCc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cc(C)n(-c2cccc(C(=O)O)c2)c1C
• InChI: InChI=1S/C32H33N5O3S/c1-4-22-10-5-6-13-26(22)34-28(38)15-17-36-30(29(35-32(36)41)27-14-7-8-16-33-27)25-18-20(2)37(21(25)3)24-12-9-11-23(19-24)31(39)40/h5-14,16,18-19,29-30H,4,15,17H2,1-3H3,(H,34,38)(H,35,41)(H,39,40)/t29-,30-/m1/s1
• InChIKey: CBFJXCLURLXYAZ-LOYHVIPDSA-N
• XLogP: 5.75
• TPSA: 99.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.72
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	3
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-[3-(2-ethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid?

The IUPAC name of 3-[3-[(4R,5S)-3-[3-(2-ethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid (CID 100675212) is 3-[3-[(4R,5S)-3-[3-(2-ethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid.

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

The canonical SMILES for 3-[3-[(4R,5S)-3-[3-(2-ethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid is CCc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cc(C)n(-c2cccc(C(=O)O)c2)c1C.

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

The InChIKey is CBFJXCLURLXYAZ-LOYHVIPDSA-N. The full InChI is InChI=1S/C32H33N5O3S/c1-4-22-10-5-6-13-26(22)34-28(38)15-17-36-30(29(35-32(36)41)27-14-7-8-16-33-27)25-18-20(2)37(21(25)3)24-12-9-11-23(19-24)31(39)40/h5-14,16,18-19,29-30H,4,15,17H2,1-3H3,(H,34,38)(H,35,41)(H,39,40)/t29-,30-/m1/s1.

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

3-[3-[(4R,5S)-3-[3-(2-ethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid has a molecular weight of 567.72 g/mol, XLogP of 5.75, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(4R,5S)-3-[3-(2-ethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid is sourced from PubChem (CID 100675212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).