methyl 4-[3-[(4S,5R)-3-[4-[(2-methoxyacetyl)amino]-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate

C32H33N5O4S — CID 100584306

About methyl 4-[3-[(4S,5R)-3-[4-[(2-methoxyacetyl)amino]-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate

methyl 4-[3-[(4S,5R)-3-[4-[(2-methoxyacetyl)amino]-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate (PubChem CID 100584306) has the molecular formula C32H33N5O4S and a molecular weight of 583.71 g/mol. Its IUPAC name is methyl 4-[3-[(4S,5R)-3-[4-[(2-methoxyacetyl)amino]-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[3-[(4S,5R)-3-[4-[(2-methoxyacetyl)amino]-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate
• PubChem CID: 100584306
• Molecular Formula: C32H33N5O4S
• Molecular Weight: 583.71 g/mol
• Exact Mass: 583.23
• IUPAC Name: methyl 4-[3-[(4S,5R)-3-[4-[(2-methoxyacetyl)amino]-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate
• SMILES: COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3ccc(C(=O)OC)cc3)c2C)cc1C
• InChI: InChI=1S/C32H33N5O4S/c1-19-16-24(13-14-26(19)34-28(38)18-40-4)37-30(29(35-32(37)42)27-8-6-7-15-33-27)25-17-20(2)36(21(25)3)23-11-9-22(10-12-23)31(39)41-5/h6-17,29-30H,18H2,1-5H3,(H,34,38)(H,35,42)/t29-,30-/m0/s1
• InChIKey: AJWWAGFWLZSHMA-KYJUHHDHSA-N
• XLogP: 5.35
• TPSA: 97.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.71
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 methyl 4-[3-[(4S,5R)-3-[4-[(2-methoxyacetyl)amino]-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate?

The IUPAC name of methyl 4-[3-[(4S,5R)-3-[4-[(2-methoxyacetyl)amino]-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate (CID 100584306) is methyl 4-[3-[(4S,5R)-3-[4-[(2-methoxyacetyl)amino]-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate.

What is the SMILES notation for methyl 4-[3-[(4S,5R)-3-[4-[(2-methoxyacetyl)amino]-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate?

The canonical SMILES for methyl 4-[3-[(4S,5R)-3-[4-[(2-methoxyacetyl)amino]-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate is COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3ccc(C(=O)OC)cc3)c2C)cc1C.

What is the InChIKey of methyl 4-[3-[(4S,5R)-3-[4-[(2-methoxyacetyl)amino]-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate?

The InChIKey is AJWWAGFWLZSHMA-KYJUHHDHSA-N. The full InChI is InChI=1S/C32H33N5O4S/c1-19-16-24(13-14-26(19)34-28(38)18-40-4)37-30(29(35-32(37)42)27-8-6-7-15-33-27)25-17-20(2)36(21(25)3)23-11-9-22(10-12-23)31(39)41-5/h6-17,29-30H,18H2,1-5H3,(H,34,38)(H,35,42)/t29-,30-/m0/s1.

What are the key properties of methyl 4-[3-[(4S,5R)-3-[4-[(2-methoxyacetyl)amino]-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate?

methyl 4-[3-[(4S,5R)-3-[4-[(2-methoxyacetyl)amino]-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate has a molecular weight of 583.71 g/mol, XLogP of 5.35, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-[(4S,5R)-3-[4-[(2-methoxyacetyl)amino]-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate is sourced from PubChem (CID 100584306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).