3-[(4R,5R)-5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide

C31H32N6O5S — CID 100717018

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

3-[(4R,5R)-5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide (PubChem CID 100717018) has the molecular formula C31H32N6O5S and a molecular weight of 600.70 g/mol. Its IUPAC name is 3-[(4R,5R)-5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide.

Molecular Properties

• Compound Name: 3-[(4R,5R)-5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide
• PubChem CID: 100717018
• Molecular Formula: C31H32N6O5S
• Molecular Weight: 600.70 g/mol
• Exact Mass: 600.22
• IUPAC Name: 3-[(4R,5R)-5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide
• SMILES: COc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cc(C)n(-c2ccc([N+](=O)[O-])cc2OC)c1C
• InChI: InChI=1S/C31H32N6O5S/c1-19-17-22(20(2)36(19)25-13-12-21(37(39)40)18-27(25)42-4)30-29(24-10-7-8-15-32-24)34-31(43)35(30)16-14-28(38)33-23-9-5-6-11-26(23)41-3/h5-13,15,17-18,29-30H,14,16H2,1-4H3,(H,33,38)(H,34,43)/t29-,30+/m0/s1
• InChIKey: KGXGASRFFBAZSO-XZWHSSHBSA-N
• XLogP: 5.42
• TPSA: 123.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.70
LogP ≤ 5	5.42
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 3-[(4R,5R)-5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide?

The IUPAC name of 3-[(4R,5R)-5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide (CID 100717018) is 3-[(4R,5R)-5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide.

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

The canonical SMILES for 3-[(4R,5R)-5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide is COc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cc(C)n(-c2ccc([N+](=O)[O-])cc2OC)c1C.

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

The InChIKey is KGXGASRFFBAZSO-XZWHSSHBSA-N. The full InChI is InChI=1S/C31H32N6O5S/c1-19-17-22(20(2)36(19)25-13-12-21(37(39)40)18-27(25)42-4)30-29(24-10-7-8-15-32-24)34-31(43)35(30)16-14-28(38)33-23-9-5-6-11-26(23)41-3/h5-13,15,17-18,29-30H,14,16H2,1-4H3,(H,33,38)(H,34,43)/t29-,30+/m0/s1.

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

3-[(4R,5R)-5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide has a molecular weight of 600.70 g/mol, XLogP of 5.42, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4R,5R)-5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide is sourced from PubChem (CID 100717018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).