N-[2-methoxy-4-[(4R,5R)-5-[1-(5-methyl-2-pyridinyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide

C30H32N6O2S — CID 100541497

About N-[2-methoxy-4-[(4R,5R)-5-[1-(5-methyl-2-pyridinyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide

N-[2-methoxy-4-[(4R,5R)-5-[1-(5-methyl-2-pyridinyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide (PubChem CID 100541497) has the molecular formula C30H32N6O2S and a molecular weight of 540.69 g/mol. Its IUPAC name is N-[2-methoxy-4-[(4R,5R)-5-[1-(5-methyl-2-pyridinyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-[2-methoxy-4-[(4R,5R)-5-[1-(5-methyl-2-pyridinyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide
• PubChem CID: 100541497
• Molecular Formula: C30H32N6O2S
• Molecular Weight: 540.69 g/mol
• Exact Mass: 540.23
• IUPAC Name: N-[2-methoxy-4-[(4R,5R)-5-[1-(5-methyl-2-pyridinyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide
• SMILES: COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(C)cn2)ccc1NC(=O)C(C)(C)C
• InChI: InChI=1S/C30H32N6O2S/c1-19-11-14-25(32-18-19)35-16-8-10-23(35)27-26(22-9-6-7-15-31-22)34-29(39)36(27)20-12-13-21(24(17-20)38-5)33-28(37)30(2,3)4/h6-18,26-27H,1-5H3,(H,33,37)(H,34,39)/t26-,27-/m0/s1
• InChIKey: AZQJDSYSBBKARX-SVBPBHIXSA-N
• XLogP: 5.75
• TPSA: 84.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.69
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-4-[(4R,5R)-5-[1-(5-methyl-2-pyridinyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide?

The IUPAC name of N-[2-methoxy-4-[(4R,5R)-5-[1-(5-methyl-2-pyridinyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide (CID 100541497) is N-[2-methoxy-4-[(4R,5R)-5-[1-(5-methyl-2-pyridinyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide.

What is the SMILES notation for N-[2-methoxy-4-[(4R,5R)-5-[1-(5-methyl-2-pyridinyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide?

The canonical SMILES for N-[2-methoxy-4-[(4R,5R)-5-[1-(5-methyl-2-pyridinyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide is COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(C)cn2)ccc1NC(=O)C(C)(C)C.

What is the InChIKey of N-[2-methoxy-4-[(4R,5R)-5-[1-(5-methyl-2-pyridinyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide?

The InChIKey is AZQJDSYSBBKARX-SVBPBHIXSA-N. The full InChI is InChI=1S/C30H32N6O2S/c1-19-11-14-25(32-18-19)35-16-8-10-23(35)27-26(22-9-6-7-15-31-22)34-29(39)36(27)20-12-13-21(24(17-20)38-5)33-28(37)30(2,3)4/h6-18,26-27H,1-5H3,(H,33,37)(H,34,39)/t26-,27-/m0/s1.

What are the key properties of N-[2-methoxy-4-[(4R,5R)-5-[1-(5-methyl-2-pyridinyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide?

N-[2-methoxy-4-[(4R,5R)-5-[1-(5-methyl-2-pyridinyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide has a molecular weight of 540.69 g/mol, XLogP of 5.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methoxy-4-[(4R,5R)-5-[1-(5-methyl-2-pyridinyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 100541497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).