N-[3-[[2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-4-methoxyphenyl]hexadecanamide

C40H58N4O6 — CID 100954934

About N-[3-[[2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-4-methoxyphenyl]hexadecanamide

N-[3-[[2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-4-methoxyphenyl]hexadecanamide (PubChem CID 100954934) has the molecular formula C40H58N4O6 and a molecular weight of 690.93 g/mol. Its IUPAC name is N-[3-[[2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-4-methoxyphenyl]hexadecanamide.

Molecular Properties

• Compound Name: N-[3-[[2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-4-methoxyphenyl]hexadecanamide
• PubChem CID: 100954934
• Molecular Formula: C40H58N4O6
• Molecular Weight: 690.93 g/mol
• Exact Mass: 690.44
• IUPAC Name: N-[3-[[2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-4-methoxyphenyl]hexadecanamide
• SMILES: CCCCCCCCCCCCCCCC(=O)Nc1ccc(OC)c(NC(=O)C(C(=O)C(C)(C)C)N2C(=O)CN(Cc3ccccc3)C2=O)c1
• InChI: InChI=1S/C40H58N4O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-21-24-34(45)41-31-25-26-33(50-5)32(27-31)42-38(48)36(37(47)40(2,3)4)44-35(46)29-43(39(44)49)28-30-22-19-18-20-23-30/h18-20,22-23,25-27,36H,6-17,21,24,28-29H2,1-5H3,(H,41,45)(H,42,48)
• InChIKey: ICXWZKYLPOHVFV-UHFFFAOYSA-N
• XLogP: 8.50
• TPSA: 125.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 22
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.93
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-4-methoxyphenyl]hexadecanamide?

The IUPAC name of N-[3-[[2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-4-methoxyphenyl]hexadecanamide (CID 100954934) is N-[3-[[2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-4-methoxyphenyl]hexadecanamide.

What is the SMILES notation for N-[3-[[2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-4-methoxyphenyl]hexadecanamide?

The canonical SMILES for N-[3-[[2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-4-methoxyphenyl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)Nc1ccc(OC)c(NC(=O)C(C(=O)C(C)(C)C)N2C(=O)CN(Cc3ccccc3)C2=O)c1.

What is the InChIKey of N-[3-[[2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-4-methoxyphenyl]hexadecanamide?

The InChIKey is ICXWZKYLPOHVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H58N4O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-21-24-34(45)41-31-25-26-33(50-5)32(27-31)42-38(48)36(37(47)40(2,3)4)44-35(46)29-43(39(44)49)28-30-22-19-18-20-23-30/h18-20,22-23,25-27,36H,6-17,21,24,28-29H2,1-5H3,(H,41,45)(H,42,48).

What are the key properties of N-[3-[[2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-4-methoxyphenyl]hexadecanamide?

N-[3-[[2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-4-methoxyphenyl]hexadecanamide has a molecular weight of 690.93 g/mol, XLogP of 8.50, 22 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-4-methoxyphenyl]hexadecanamide is sourced from PubChem (CID 100954934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).