N-[3-[[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-oxo-3-(1-phenylimidazol-4-yl)propanoyl]amino]-4-methoxyphenyl]octadecanamide

C42H57N5O7 — CID 20821054

About N-[3-[[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-oxo-3-(1-phenylimidazol-4-yl)propanoyl]amino]-4-methoxyphenyl]octadecanamide

N-[3-[[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-oxo-3-(1-phenylimidazol-4-yl)propanoyl]amino]-4-methoxyphenyl]octadecanamide (PubChem CID 20821054) has the molecular formula C42H57N5O7 and a molecular weight of 743.95 g/mol. Its IUPAC name is N-[3-[[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-oxo-3-(1-phenylimidazol-4-yl)propanoyl]amino]-4-methoxyphenyl]octadecanamide.

Molecular Properties

• Compound Name: N-[3-[[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-oxo-3-(1-phenylimidazol-4-yl)propanoyl]amino]-4-methoxyphenyl]octadecanamide
• PubChem CID: 20821054
• Molecular Formula: C42H57N5O7
• Molecular Weight: 743.95 g/mol
• Exact Mass: 743.43
• IUPAC Name: N-[3-[[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-oxo-3-(1-phenylimidazol-4-yl)propanoyl]amino]-4-methoxyphenyl]octadecanamide
• SMILES: CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(OC)c(NC(=O)C(C(=O)c2cn(-c3ccccc3)cn2)N2C(=O)OC(C)(C)C2=O)c1
• InChI: InChI=1S/C42H57N5O7/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-36(48)44-31-26-27-35(53-4)33(28-31)45-39(50)37(47-40(51)42(2,3)54-41(47)52)38(49)34-29-46(30-43-34)32-23-20-19-21-24-32/h19-21,23-24,26-30,37H,5-18,22,25H2,1-4H3,(H,44,48)(H,45,50)
• InChIKey: PWVOOSBRFBPSBQ-UHFFFAOYSA-N
• XLogP: 9.03
• TPSA: 148.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.95
LogP ≤ 5	9.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-oxo-3-(1-phenylimidazol-4-yl)propanoyl]amino]-4-methoxyphenyl]octadecanamide?

The IUPAC name of N-[3-[[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-oxo-3-(1-phenylimidazol-4-yl)propanoyl]amino]-4-methoxyphenyl]octadecanamide (CID 20821054) is N-[3-[[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-oxo-3-(1-phenylimidazol-4-yl)propanoyl]amino]-4-methoxyphenyl]octadecanamide.

What is the SMILES notation for N-[3-[[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-oxo-3-(1-phenylimidazol-4-yl)propanoyl]amino]-4-methoxyphenyl]octadecanamide?

The canonical SMILES for N-[3-[[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-oxo-3-(1-phenylimidazol-4-yl)propanoyl]amino]-4-methoxyphenyl]octadecanamide is CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(OC)c(NC(=O)C(C(=O)c2cn(-c3ccccc3)cn2)N2C(=O)OC(C)(C)C2=O)c1.

What is the InChIKey of N-[3-[[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-oxo-3-(1-phenylimidazol-4-yl)propanoyl]amino]-4-methoxyphenyl]octadecanamide?

The InChIKey is PWVOOSBRFBPSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H57N5O7/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-36(48)44-31-26-27-35(53-4)33(28-31)45-39(50)37(47-40(51)42(2,3)54-41(47)52)38(49)34-29-46(30-43-34)32-23-20-19-21-24-32/h19-21,23-24,26-30,37H,5-18,22,25H2,1-4H3,(H,44,48)(H,45,50).

What are the key properties of N-[3-[[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-oxo-3-(1-phenylimidazol-4-yl)propanoyl]amino]-4-methoxyphenyl]octadecanamide?

N-[3-[[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-oxo-3-(1-phenylimidazol-4-yl)propanoyl]amino]-4-methoxyphenyl]octadecanamide has a molecular weight of 743.95 g/mol, XLogP of 9.03, 24 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-oxo-3-(1-phenylimidazol-4-yl)propanoyl]amino]-4-methoxyphenyl]octadecanamide is sourced from PubChem (CID 20821054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).