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

C29H35N5O5 — CID 10256564

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

methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate (PubChem CID 10256564) has the molecular formula C29H35N5O5 and a molecular weight of 533.63 g/mol. Its IUPAC name is methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(5-methyl-1,2-oxazol-3-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-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate
• PubChem CID: 10256564
• Molecular Formula: C29H35N5O5
• Molecular Weight: 533.63 g/mol
• Exact Mass: 533.26
• IUPAC Name: methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate
• SMILES: CCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2Cc2cc(C)on2)n1Cc1ccc(C(=O)OC)cc1
• InChI: InChI=1S/C29H35N5O5/c1-5-7-9-26-30-17-24(33(26)18-21-10-12-22(13-11-21)28(36)38-4)16-25-27(35)32(14-8-6-2)29(37)34(25)19-23-15-20(3)39-31-23/h10-13,15-17H,5-9,14,18-19H2,1-4H3/b25-16-
• InChIKey: HLGVRYPDTCEHSD-XYGWBWBKSA-N
• XLogP: 4.96
• TPSA: 110.77 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.63
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[(5-methyl-1,2-oxazol-3-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-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate (CID 10256564) is methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(5-methyl-1,2-oxazol-3-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-[(5-methyl-1,2-oxazol-3-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-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate is CCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2Cc2cc(C)on2)n1Cc1ccc(C(=O)OC)cc1.

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

The InChIKey is HLGVRYPDTCEHSD-XYGWBWBKSA-N. The full InChI is InChI=1S/C29H35N5O5/c1-5-7-9-26-30-17-24(33(26)18-21-10-12-22(13-11-21)28(36)38-4)16-25-27(35)32(14-8-6-2)29(37)34(25)19-23-15-20(3)39-31-23/h10-13,15-17H,5-9,14,18-19H2,1-4H3/b25-16-.

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

methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate has a molecular weight of 533.63 g/mol, XLogP of 4.96, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate is sourced from PubChem (CID 10256564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).