3-[(4S,5R)-5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide

C30H32N6OS — CID 100680451

About 3-[(4S,5R)-5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide

3-[(4S,5R)-5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide (PubChem CID 100680451) has the molecular formula C30H32N6OS and a molecular weight of 524.69 g/mol. Its IUPAC name is 3-[(4S,5R)-5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide.

Molecular Properties

• Compound Name: 3-[(4S,5R)-5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide
• PubChem CID: 100680451
• Molecular Formula: C30H32N6OS
• Molecular Weight: 524.69 g/mol
• Exact Mass: 524.24
• IUPAC Name: 3-[(4S,5R)-5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-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(Cc3cccnc3)c2C)cc1
• InChI: InChI=1S/C30H32N6OS/c1-20-9-11-24(12-10-20)33-27(37)13-16-35-29(28(34-30(35)38)26-8-4-5-15-32-26)25-17-21(2)36(22(25)3)19-23-7-6-14-31-18-23/h4-12,14-15,17-18,28-29H,13,16,19H2,1-3H3,(H,33,37)(H,34,38)/t28-,29-/m1/s1
• InChIKey: RJAAGFHVRQOILJ-FQLXRVMXSA-N
• XLogP: 5.25
• TPSA: 75.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.69
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(4S,5R)-5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide?

The IUPAC name of 3-[(4S,5R)-5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide (CID 100680451) is 3-[(4S,5R)-5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide.

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

The canonical SMILES for 3-[(4S,5R)-5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-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(Cc3cccnc3)c2C)cc1.

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

The InChIKey is RJAAGFHVRQOILJ-FQLXRVMXSA-N. The full InChI is InChI=1S/C30H32N6OS/c1-20-9-11-24(12-10-20)33-27(37)13-16-35-29(28(34-30(35)38)26-8-4-5-15-32-26)25-17-21(2)36(22(25)3)19-23-7-6-14-31-18-23/h4-12,14-15,17-18,28-29H,13,16,19H2,1-3H3,(H,33,37)(H,34,38)/t28-,29-/m1/s1.

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

3-[(4S,5R)-5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide has a molecular weight of 524.69 g/mol, XLogP of 5.25, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4S,5R)-5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide is sourced from PubChem (CID 100680451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).