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

C32H34ClN5OS — CID 100705169

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

3-[(4S,5R)-5-[1-(3-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide (PubChem CID 100705169) has the molecular formula C32H34ClN5OS and a molecular weight of 572.18 g/mol. Its IUPAC name is 3-[(4S,5R)-5-[1-(3-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide.

Molecular Properties

• Compound Name: 3-[(4S,5R)-5-[1-(3-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide
• PubChem CID: 100705169
• Molecular Formula: C32H34ClN5OS
• Molecular Weight: 572.18 g/mol
• Exact Mass: 571.22
• IUPAC Name: 3-[(4S,5R)-5-[1-(3-chloro-2-methylphenyl)-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(Cl)c3C)c2C)c1
• InChI: InChI=1S/C32H34ClN5OS/c1-19-12-13-20(2)27(17-19)35-29(39)14-16-37-31(30(36-32(37)40)26-10-6-7-15-34-26)24-18-21(3)38(23(24)5)28-11-8-9-25(33)22(28)4/h6-13,15,17-18,30-31H,14,16H2,1-5H3,(H,35,39)(H,36,40)/t30-,31-/m1/s1
• InChIKey: YROHZDSYLWOIFF-FIRIVFDPSA-N
• XLogP: 7.07
• TPSA: 62.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.18
LogP ≤ 5	7.07
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-(3-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide?

The IUPAC name of 3-[(4S,5R)-5-[1-(3-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide (CID 100705169) is 3-[(4S,5R)-5-[1-(3-chloro-2-methylphenyl)-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-[(4S,5R)-5-[1-(3-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide?

The canonical SMILES for 3-[(4S,5R)-5-[1-(3-chloro-2-methylphenyl)-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(Cl)c3C)c2C)c1.

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

The InChIKey is YROHZDSYLWOIFF-FIRIVFDPSA-N. The full InChI is InChI=1S/C32H34ClN5OS/c1-19-12-13-20(2)27(17-19)35-29(39)14-16-37-31(30(36-32(37)40)26-10-6-7-15-34-26)24-18-21(3)38(23(24)5)28-11-8-9-25(33)22(28)4/h6-13,15,17-18,30-31H,14,16H2,1-5H3,(H,35,39)(H,36,40)/t30-,31-/m1/s1.

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

3-[(4S,5R)-5-[1-(3-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide has a molecular weight of 572.18 g/mol, XLogP of 7.07, 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-(3-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide is sourced from PubChem (CID 100705169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).