N-[2-methoxy-4-[(4R,5S)-5-[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide

C33H36N6O5S — CID 100544093

About N-[2-methoxy-4-[(4R,5S)-5-[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide

N-[2-methoxy-4-[(4R,5S)-5-[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide (PubChem CID 100544093) has the molecular formula C33H36N6O5S and a molecular weight of 628.76 g/mol. Its IUPAC name is N-[2-methoxy-4-[(4R,5S)-5-[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-[2-methoxy-4-[(4R,5S)-5-[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide
• PubChem CID: 100544093
• Molecular Formula: C33H36N6O5S
• Molecular Weight: 628.76 g/mol
• Exact Mass: 628.25
• IUPAC Name: N-[2-methoxy-4-[(4R,5S)-5-[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide
• SMILES: COc1ccc(-n2c(C)cc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(NC(=O)C(C)(C)C)c(OC)c3)c2C)c([N+](=O)[O-])c1
• InChI: InChI=1S/C33H36N6O5S/c1-19-16-23(20(2)37(19)26-14-12-22(43-6)18-27(26)39(41)42)30-29(25-10-8-9-15-34-25)36-32(45)38(30)21-11-13-24(28(17-21)44-7)35-31(40)33(3,4)5/h8-18,29-30H,1-7H3,(H,35,40)(H,36,45)/t29-,30-/m0/s1
• InChIKey: UMWMZTDFIDZVRE-KYJUHHDHSA-N
• XLogP: 6.58
• TPSA: 123.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.76
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-4-[(4R,5S)-5-[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide?

The IUPAC name of N-[2-methoxy-4-[(4R,5S)-5-[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide (CID 100544093) is N-[2-methoxy-4-[(4R,5S)-5-[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide.

What is the SMILES notation for N-[2-methoxy-4-[(4R,5S)-5-[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide?

The canonical SMILES for N-[2-methoxy-4-[(4R,5S)-5-[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide is COc1ccc(-n2c(C)cc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(NC(=O)C(C)(C)C)c(OC)c3)c2C)c([N+](=O)[O-])c1.

What is the InChIKey of N-[2-methoxy-4-[(4R,5S)-5-[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide?

The InChIKey is UMWMZTDFIDZVRE-KYJUHHDHSA-N. The full InChI is InChI=1S/C33H36N6O5S/c1-19-16-23(20(2)37(19)26-14-12-22(43-6)18-27(26)39(41)42)30-29(25-10-8-9-15-34-25)36-32(45)38(30)21-11-13-24(28(17-21)44-7)35-31(40)33(3,4)5/h8-18,29-30H,1-7H3,(H,35,40)(H,36,45)/t29-,30-/m0/s1.

What are the key properties of N-[2-methoxy-4-[(4R,5S)-5-[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide?

N-[2-methoxy-4-[(4R,5S)-5-[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide has a molecular weight of 628.76 g/mol, XLogP of 6.58, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methoxy-4-[(4R,5S)-5-[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 100544093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).