methyl 4-[[2-[(4R)-5-oxo-1,3-bis(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate

C29H29N3O4S — CID 40971822

About methyl 4-[[2-[(4R)-5-oxo-1,3-bis(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate

methyl 4-[[2-[(4R)-5-oxo-1,3-bis(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate (PubChem CID 40971822) has the molecular formula C29H29N3O4S and a molecular weight of 515.64 g/mol. Its IUPAC name is methyl 4-[[2-[(4R)-5-oxo-1,3-bis(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[2-[(4R)-5-oxo-1,3-bis(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
• PubChem CID: 40971822
• Molecular Formula: C29H29N3O4S
• Molecular Weight: 515.64 g/mol
• Exact Mass: 515.19
• IUPAC Name: methyl 4-[[2-[(4R)-5-oxo-1,3-bis(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
• SMILES: COC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(CCc3ccccc3)C(=S)N2CCc2ccccc2)cc1
• InChI: InChI=1S/C29H29N3O4S/c1-36-28(35)23-12-14-24(15-13-23)30-26(33)20-25-27(34)32(19-17-22-10-6-3-7-11-22)29(37)31(25)18-16-21-8-4-2-5-9-21/h2-15,25H,16-20H2,1H3,(H,30,33)/t25-/m1/s1
• InChIKey: YQZGSQGNWXVMNR-RUZDIDTESA-N
• XLogP: 4.08
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.64
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(4R)-5-oxo-1,3-bis(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?

The IUPAC name of methyl 4-[[2-[(4R)-5-oxo-1,3-bis(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate (CID 40971822) is methyl 4-[[2-[(4R)-5-oxo-1,3-bis(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate.

What is the SMILES notation for methyl 4-[[2-[(4R)-5-oxo-1,3-bis(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?

The canonical SMILES for methyl 4-[[2-[(4R)-5-oxo-1,3-bis(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(CCc3ccccc3)C(=S)N2CCc2ccccc2)cc1.

What is the InChIKey of methyl 4-[[2-[(4R)-5-oxo-1,3-bis(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?

The InChIKey is YQZGSQGNWXVMNR-RUZDIDTESA-N. The full InChI is InChI=1S/C29H29N3O4S/c1-36-28(35)23-12-14-24(15-13-23)30-26(33)20-25-27(34)32(19-17-22-10-6-3-7-11-22)29(37)31(25)18-16-21-8-4-2-5-9-21/h2-15,25H,16-20H2,1H3,(H,30,33)/t25-/m1/s1.

What are the key properties of methyl 4-[[2-[(4R)-5-oxo-1,3-bis(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?

methyl 4-[[2-[(4R)-5-oxo-1,3-bis(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate has a molecular weight of 515.64 g/mol, XLogP of 4.08, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[2-[(4R)-5-oxo-1,3-bis(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate is sourced from PubChem (CID 40971822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).