ethyl 4-[[2-[(4R)-1-(4-ethoxycarbonylphenyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate

C31H38N4O6S — CID 98185178

About ethyl 4-[[2-[(4R)-1-(4-ethoxycarbonylphenyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate

ethyl 4-[[2-[(4R)-1-(4-ethoxycarbonylphenyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate (PubChem CID 98185178) has the molecular formula C31H38N4O6S and a molecular weight of 594.73 g/mol. Its IUPAC name is ethyl 4-[[2-[(4R)-1-(4-ethoxycarbonylphenyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[2-[(4R)-1-(4-ethoxycarbonylphenyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
• PubChem CID: 98185178
• Molecular Formula: C31H38N4O6S
• Molecular Weight: 594.73 g/mol
• Exact Mass: 594.25
• IUPAC Name: ethyl 4-[[2-[(4R)-1-(4-ethoxycarbonylphenyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(C(=O)OCC)cc3)C(=S)N2CCN2CCC(C)CC2)cc1
• InChI: InChI=1S/C31H38N4O6S/c1-4-40-29(38)22-6-10-24(11-7-22)32-27(36)20-26-28(37)35(25-12-8-23(9-13-25)30(39)41-5-2)31(42)34(26)19-18-33-16-14-21(3)15-17-33/h6-13,21,26H,4-5,14-20H2,1-3H3,(H,32,36)/t26-/m1/s1
• InChIKey: PIPIHVBUMRLFJY-AREMUKBSSA-N
• XLogP: 4.10
• TPSA: 108.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.73
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(4R)-1-(4-ethoxycarbonylphenyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?

The IUPAC name of ethyl 4-[[2-[(4R)-1-(4-ethoxycarbonylphenyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate (CID 98185178) is ethyl 4-[[2-[(4R)-1-(4-ethoxycarbonylphenyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate.

What is the SMILES notation for ethyl 4-[[2-[(4R)-1-(4-ethoxycarbonylphenyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?

The canonical SMILES for ethyl 4-[[2-[(4R)-1-(4-ethoxycarbonylphenyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(C(=O)OCC)cc3)C(=S)N2CCN2CCC(C)CC2)cc1.

What is the InChIKey of ethyl 4-[[2-[(4R)-1-(4-ethoxycarbonylphenyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?

The InChIKey is PIPIHVBUMRLFJY-AREMUKBSSA-N. The full InChI is InChI=1S/C31H38N4O6S/c1-4-40-29(38)22-6-10-24(11-7-22)32-27(36)20-26-28(37)35(25-12-8-23(9-13-25)30(39)41-5-2)31(42)34(26)19-18-33-16-14-21(3)15-17-33/h6-13,21,26H,4-5,14-20H2,1-3H3,(H,32,36)/t26-/m1/s1.

What are the key properties of ethyl 4-[[2-[(4R)-1-(4-ethoxycarbonylphenyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?

ethyl 4-[[2-[(4R)-1-(4-ethoxycarbonylphenyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate has a molecular weight of 594.73 g/mol, XLogP of 4.10, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[(4R)-1-(4-ethoxycarbonylphenyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate is sourced from PubChem (CID 98185178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).