methyl 2-[2,5-dimethyl-3-[(4R,5R)-3-[3-methyl-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate

C32H33N5O3S — CID 100559343

About methyl 2-[2,5-dimethyl-3-[(4R,5R)-3-[3-methyl-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate

methyl 2-[2,5-dimethyl-3-[(4R,5R)-3-[3-methyl-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate (PubChem CID 100559343) has the molecular formula C32H33N5O3S and a molecular weight of 567.72 g/mol. Its IUPAC name is methyl 2-[2,5-dimethyl-3-[(4R,5R)-3-[3-methyl-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate.

Molecular Properties

• Compound Name: methyl 2-[2,5-dimethyl-3-[(4R,5R)-3-[3-methyl-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
• PubChem CID: 100559343
• Molecular Formula: C32H33N5O3S
• Molecular Weight: 567.72 g/mol
• Exact Mass: 567.23
• IUPAC Name: methyl 2-[2,5-dimethyl-3-[(4R,5R)-3-[3-methyl-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
• SMILES: CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(-c3ccccc3C(=O)OC)c2C)cc1C
• InChI: InChI=1S/C32H33N5O3S/c1-6-28(38)34-25-15-14-22(17-19(25)2)37-30(29(35-32(37)41)26-12-9-10-16-33-26)24-18-20(3)36(21(24)4)27-13-8-7-11-23(27)31(39)40-5/h7-18,29-30H,6H2,1-5H3,(H,34,38)(H,35,41)/t29-,30+/m0/s1
• InChIKey: JLZFKRWLFCWXCD-XZWHSSHBSA-N
• XLogP: 6.11
• TPSA: 88.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.72
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 2-[2,5-dimethyl-3-[(4R,5R)-3-[3-methyl-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate?

The IUPAC name of methyl 2-[2,5-dimethyl-3-[(4R,5R)-3-[3-methyl-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate (CID 100559343) is methyl 2-[2,5-dimethyl-3-[(4R,5R)-3-[3-methyl-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate.

What is the SMILES notation for methyl 2-[2,5-dimethyl-3-[(4R,5R)-3-[3-methyl-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate?

The canonical SMILES for methyl 2-[2,5-dimethyl-3-[(4R,5R)-3-[3-methyl-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate is CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(-c3ccccc3C(=O)OC)c2C)cc1C.

What is the InChIKey of methyl 2-[2,5-dimethyl-3-[(4R,5R)-3-[3-methyl-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate?

The InChIKey is JLZFKRWLFCWXCD-XZWHSSHBSA-N. The full InChI is InChI=1S/C32H33N5O3S/c1-6-28(38)34-25-15-14-22(17-19(25)2)37-30(29(35-32(37)41)26-12-9-10-16-33-26)24-18-20(3)36(21(24)4)27-13-8-7-11-23(27)31(39)40-5/h7-18,29-30H,6H2,1-5H3,(H,34,38)(H,35,41)/t29-,30+/m0/s1.

What are the key properties of methyl 2-[2,5-dimethyl-3-[(4R,5R)-3-[3-methyl-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate?

methyl 2-[2,5-dimethyl-3-[(4R,5R)-3-[3-methyl-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate has a molecular weight of 567.72 g/mol, XLogP of 6.11, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2,5-dimethyl-3-[(4R,5R)-3-[3-methyl-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate is sourced from PubChem (CID 100559343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).