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

C32H35N5OS — CID 100703885

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

3-[(4R,5R)-5-(1-benzyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide (PubChem CID 100703885) has the molecular formula C32H35N5OS and a molecular weight of 537.73 g/mol. Its IUPAC name is 3-[(4R,5R)-5-(1-benzyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide.

Molecular Properties

• Compound Name: 3-[(4R,5R)-5-(1-benzyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide
• PubChem CID: 100703885
• Molecular Formula: C32H35N5OS
• Molecular Weight: 537.73 g/mol
• Exact Mass: 537.26
• IUPAC Name: 3-[(4R,5R)-5-(1-benzyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide
• SMILES: Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3ccccc3)c2C)c1
• InChI: InChI=1S/C32H35N5OS/c1-21-13-14-22(2)28(18-21)34-29(38)15-17-36-31(30(35-32(36)39)27-12-8-9-16-33-27)26-19-23(3)37(24(26)4)20-25-10-6-5-7-11-25/h5-14,16,18-19,30-31H,15,17,20H2,1-4H3,(H,34,38)(H,35,39)/t30-,31+/m0/s1
• InChIKey: KKAOJCAHYMHOLS-IOWSJCHKSA-N
• XLogP: 6.17
• TPSA: 62.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.73
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[(4R,5R)-5-(1-benzyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide (CID 100703885) is 3-[(4R,5R)-5-(1-benzyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide.

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

The canonical SMILES for 3-[(4R,5R)-5-(1-benzyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide is Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3ccccc3)c2C)c1.

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

The InChIKey is KKAOJCAHYMHOLS-IOWSJCHKSA-N. The full InChI is InChI=1S/C32H35N5OS/c1-21-13-14-22(2)28(18-21)34-29(38)15-17-36-31(30(35-32(36)39)27-12-8-9-16-33-27)26-19-23(3)37(24(26)4)20-25-10-6-5-7-11-25/h5-14,16,18-19,30-31H,15,17,20H2,1-4H3,(H,34,38)(H,35,39)/t30-,31+/m0/s1.

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

3-[(4R,5R)-5-(1-benzyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide has a molecular weight of 537.73 g/mol, XLogP of 6.17, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4R,5R)-5-(1-benzyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide is sourced from PubChem (CID 100703885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).