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

C31H32BrN5OS — CID 100704446

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

3-[(4R,5R)-5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide (PubChem CID 100704446) has the molecular formula C31H32BrN5OS and a molecular weight of 602.60 g/mol. Its IUPAC name is 3-[(4R,5R)-5-[1-(3-bromophenyl)-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-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide
• PubChem CID: 100704446
• Molecular Formula: C31H32BrN5OS
• Molecular Weight: 602.60 g/mol
• Exact Mass: 601.15
• IUPAC Name: 3-[(4R,5R)-5-[1-(3-bromophenyl)-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(-c3cccc(Br)c3)c2C)c1
• InChI: InChI=1S/C31H32BrN5OS/c1-19-11-12-20(2)27(16-19)34-28(38)13-15-36-30(29(35-31(36)39)26-10-5-6-14-33-26)25-17-21(3)37(22(25)4)24-9-7-8-23(32)18-24/h5-12,14,16-18,29-30H,13,15H2,1-4H3,(H,34,38)(H,35,39)/t29-,30+/m0/s1
• InChIKey: OVMMNILQXJFNGH-XZWHSSHBSA-N
• XLogP: 6.87
• 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	602.60
LogP ≤ 5	6.87
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-[(4R,5R)-5-[1-(3-bromophenyl)-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-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide (CID 100704446) is 3-[(4R,5R)-5-[1-(3-bromophenyl)-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-(3-bromophenyl)-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-(3-bromophenyl)-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(-c3cccc(Br)c3)c2C)c1.

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

The InChIKey is OVMMNILQXJFNGH-XZWHSSHBSA-N. The full InChI is InChI=1S/C31H32BrN5OS/c1-19-11-12-20(2)27(16-19)34-28(38)13-15-36-30(29(35-31(36)39)26-10-5-6-14-33-26)25-17-21(3)37(22(25)4)24-9-7-8-23(32)18-24/h5-12,14,16-18,29-30H,13,15H2,1-4H3,(H,34,38)(H,35,39)/t29-,30+/m0/s1.

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

3-[(4R,5R)-5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide has a molecular weight of 602.60 g/mol, XLogP of 6.87, 7 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-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide is sourced from PubChem (CID 100704446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).