methyl 2-[3-[(4R,5S)-3-[3-(2,5-dimethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate

C33H35N5O3S — CID 100707758

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

methyl 2-[3-[(4R,5S)-3-[3-(2,5-dimethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate (PubChem CID 100707758) has the molecular formula C33H35N5O3S and a molecular weight of 581.74 g/mol. Its IUPAC name is methyl 2-[3-[(4R,5S)-3-[3-(2,5-dimethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate.

Molecular Properties

• Compound Name: methyl 2-[3-[(4R,5S)-3-[3-(2,5-dimethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate
• PubChem CID: 100707758
• Molecular Formula: C33H35N5O3S
• Molecular Weight: 581.74 g/mol
• Exact Mass: 581.25
• IUPAC Name: methyl 2-[3-[(4R,5S)-3-[3-(2,5-dimethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate
• SMILES: COC(=O)c1ccccc1-n1c(C)cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2cc(C)ccc2C)c1C
• InChI: InChI=1S/C33H35N5O3S/c1-20-13-14-21(2)27(18-20)35-29(39)15-17-37-31(30(36-33(37)42)26-11-8-9-16-34-26)25-19-22(3)38(23(25)4)28-12-7-6-10-24(28)32(40)41-5/h6-14,16,18-19,30-31H,15,17H2,1-5H3,(H,35,39)(H,36,42)/t30-,31-/m1/s1
• InChIKey: YLRGJAPLFOKUHG-FIRIVFDPSA-N
• XLogP: 5.89
• TPSA: 88.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.74
LogP ≤ 5	5.89
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-[3-[(4R,5S)-3-[3-(2,5-dimethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate?

The IUPAC name of methyl 2-[3-[(4R,5S)-3-[3-(2,5-dimethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate (CID 100707758) is methyl 2-[3-[(4R,5S)-3-[3-(2,5-dimethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate.

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

The canonical SMILES for methyl 2-[3-[(4R,5S)-3-[3-(2,5-dimethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate is COC(=O)c1ccccc1-n1c(C)cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2cc(C)ccc2C)c1C.

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

The InChIKey is YLRGJAPLFOKUHG-FIRIVFDPSA-N. The full InChI is InChI=1S/C33H35N5O3S/c1-20-13-14-21(2)27(18-20)35-29(39)15-17-37-31(30(36-33(37)42)26-11-8-9-16-34-26)25-19-22(3)38(23(25)4)28-12-7-6-10-24(28)32(40)41-5/h6-14,16,18-19,30-31H,15,17H2,1-5H3,(H,35,39)(H,36,42)/t30-,31-/m1/s1.

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

methyl 2-[3-[(4R,5S)-3-[3-(2,5-dimethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate has a molecular weight of 581.74 g/mol, XLogP of 5.89, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[(4R,5S)-3-[3-(2,5-dimethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate is sourced from PubChem (CID 100707758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).