3-[(4S,5R)-5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide

C32H35N5OS — CID 100683203

About 3-[(4S,5R)-5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide

3-[(4S,5R)-5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide (PubChem CID 100683203) has the molecular formula C32H35N5OS and a molecular weight of 537.73 g/mol. Its IUPAC name is 3-[(4S,5R)-5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide.

Molecular Properties

• Compound Name: 3-[(4S,5R)-5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide
• PubChem CID: 100683203
• Molecular Formula: C32H35N5OS
• Molecular Weight: 537.73 g/mol
• Exact Mass: 537.26
• IUPAC Name: 3-[(4S,5R)-5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide
• SMILES: Cc1ccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(-c3c(C)cccc3C)c2C)cc1
• InChI: InChI=1S/C32H35N5OS/c1-20-12-14-25(15-13-20)34-28(38)16-18-36-31(29(35-32(36)39)27-11-6-7-17-33-27)26-19-23(4)37(24(26)5)30-21(2)9-8-10-22(30)3/h6-15,17,19,29,31H,16,18H2,1-5H3,(H,34,38)(H,35,39)/t29-,31-/m1/s1
• InChIKey: OKYMYWPVBOPWDQ-BVRKHOPBSA-N
• XLogP: 6.42
• TPSA: 62.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.73
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[(4S,5R)-5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide?

The IUPAC name of 3-[(4S,5R)-5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide (CID 100683203) is 3-[(4S,5R)-5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide.

What is the SMILES notation for 3-[(4S,5R)-5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide?

The canonical SMILES for 3-[(4S,5R)-5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide is Cc1ccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(-c3c(C)cccc3C)c2C)cc1.

What is the InChIKey of 3-[(4S,5R)-5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide?

The InChIKey is OKYMYWPVBOPWDQ-BVRKHOPBSA-N. The full InChI is InChI=1S/C32H35N5OS/c1-20-12-14-25(15-13-20)34-28(38)16-18-36-31(29(35-32(36)39)27-11-6-7-17-33-27)26-19-23(4)37(24(26)5)30-21(2)9-8-10-22(30)3/h6-15,17,19,29,31H,16,18H2,1-5H3,(H,34,38)(H,35,39)/t29-,31-/m1/s1.

What are the key properties of 3-[(4S,5R)-5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide?

3-[(4S,5R)-5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide has a molecular weight of 537.73 g/mol, XLogP of 6.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4S,5R)-5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide is sourced from PubChem (CID 100683203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).