methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(2-methyl-1H-imidazol-5-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate

C29H36N6O4 — CID 10459724

About methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(2-methyl-1H-imidazol-5-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate

methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(2-methyl-1H-imidazol-5-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate (PubChem CID 10459724) has the molecular formula C29H36N6O4 and a molecular weight of 532.65 g/mol. Its IUPAC name is methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(2-methyl-1H-imidazol-5-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(2-methyl-1H-imidazol-5-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate
• PubChem CID: 10459724
• Molecular Formula: C29H36N6O4
• Molecular Weight: 532.65 g/mol
• Exact Mass: 532.28
• IUPAC Name: methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(2-methyl-1H-imidazol-5-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate
• SMILES: CCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2Cc2cnc(C)[nH]2)n1Cc1ccc(C(=O)OC)cc1
• InChI: InChI=1S/C29H36N6O4/c1-5-7-9-26-31-17-24(34(26)18-21-10-12-22(13-11-21)28(37)39-4)15-25-27(36)33(14-8-6-2)29(38)35(25)19-23-16-30-20(3)32-23/h10-13,15-17H,5-9,14,18-19H2,1-4H3,(H,30,32)/b25-15-
• InChIKey: CJGYJSWDKGWHBU-MYYYXRDXSA-N
• XLogP: 4.70
• TPSA: 113.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.65
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(2-methyl-1H-imidazol-5-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate?

The IUPAC name of methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(2-methyl-1H-imidazol-5-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate (CID 10459724) is methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(2-methyl-1H-imidazol-5-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate.

What is the SMILES notation for methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(2-methyl-1H-imidazol-5-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate?

The canonical SMILES for methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(2-methyl-1H-imidazol-5-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate is CCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2Cc2cnc(C)[nH]2)n1Cc1ccc(C(=O)OC)cc1.

What is the InChIKey of methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(2-methyl-1H-imidazol-5-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate?

The InChIKey is CJGYJSWDKGWHBU-MYYYXRDXSA-N. The full InChI is InChI=1S/C29H36N6O4/c1-5-7-9-26-31-17-24(34(26)18-21-10-12-22(13-11-21)28(37)39-4)15-25-27(36)33(14-8-6-2)29(38)35(25)19-23-16-30-20(3)32-23/h10-13,15-17H,5-9,14,18-19H2,1-4H3,(H,30,32)/b25-15-.

What are the key properties of methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(2-methyl-1H-imidazol-5-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate?

methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(2-methyl-1H-imidazol-5-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate has a molecular weight of 532.65 g/mol, XLogP of 4.70, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(2-methyl-1H-imidazol-5-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate is sourced from PubChem (CID 10459724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).