N-(2,5-dimethylphenyl)-3-[(4R,5R)-5-[1-(2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide

C31H33N5O2S — CID 100704530

About N-(2,5-dimethylphenyl)-3-[(4R,5R)-5-[1-(2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide

N-(2,5-dimethylphenyl)-3-[(4R,5R)-5-[1-(2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (PubChem CID 100704530) has the molecular formula C31H33N5O2S and a molecular weight of 539.71 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-3-[(4R,5R)-5-[1-(2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide.

Molecular Properties

• Compound Name: N-(2,5-dimethylphenyl)-3-[(4R,5R)-5-[1-(2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
• PubChem CID: 100704530
• Molecular Formula: C31H33N5O2S
• Molecular Weight: 539.71 g/mol
• Exact Mass: 539.24
• IUPAC Name: N-(2,5-dimethylphenyl)-3-[(4R,5R)-5-[1-(2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
• SMILES: Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(-c3ccccc3O)c2C)c1
• InChI: InChI=1S/C31H33N5O2S/c1-19-12-13-20(2)25(17-19)33-28(38)14-16-35-30(29(34-31(35)39)24-9-7-8-15-32-24)23-18-21(3)36(22(23)4)26-10-5-6-11-27(26)37/h5-13,15,17-18,29-30,37H,14,16H2,1-4H3,(H,33,38)(H,34,39)/t29-,30+/m0/s1
• InChIKey: CCUKWGBBHQIWCD-XZWHSSHBSA-N
• XLogP: 5.81
• TPSA: 82.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.71
LogP ≤ 5	5.81
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 N-(2,5-dimethylphenyl)-3-[(4R,5R)-5-[1-(2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?

The IUPAC name of N-(2,5-dimethylphenyl)-3-[(4R,5R)-5-[1-(2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (CID 100704530) is N-(2,5-dimethylphenyl)-3-[(4R,5R)-5-[1-(2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide.

What is the SMILES notation for N-(2,5-dimethylphenyl)-3-[(4R,5R)-5-[1-(2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?

The canonical SMILES for N-(2,5-dimethylphenyl)-3-[(4R,5R)-5-[1-(2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(-c3ccccc3O)c2C)c1.

What is the InChIKey of N-(2,5-dimethylphenyl)-3-[(4R,5R)-5-[1-(2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?

The InChIKey is CCUKWGBBHQIWCD-XZWHSSHBSA-N. The full InChI is InChI=1S/C31H33N5O2S/c1-19-12-13-20(2)25(17-19)33-28(38)14-16-35-30(29(34-31(35)39)24-9-7-8-15-32-24)23-18-21(3)36(22(23)4)26-10-5-6-11-27(26)37/h5-13,15,17-18,29-30,37H,14,16H2,1-4H3,(H,33,38)(H,34,39)/t29-,30+/m0/s1.

What are the key properties of N-(2,5-dimethylphenyl)-3-[(4R,5R)-5-[1-(2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?

N-(2,5-dimethylphenyl)-3-[(4R,5R)-5-[1-(2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide has a molecular weight of 539.71 g/mol, XLogP of 5.81, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,5-dimethylphenyl)-3-[(4R,5R)-5-[1-(2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is sourced from PubChem (CID 100704530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).