[3-(3,4-dimethylphenyl)-1-[3-(6-ethoxy-2-oxohexoxy)phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate

C44H59NO8 — CID 158831349

About [3-(3,4-dimethylphenyl)-1-[3-(6-ethoxy-2-oxohexoxy)phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate

[3-(3,4-dimethylphenyl)-1-[3-(6-ethoxy-2-oxohexoxy)phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate (PubChem CID 158831349) has the molecular formula C44H59NO8 and a molecular weight of 729.95 g/mol. Its IUPAC name is [3-(3,4-dimethylphenyl)-1-[3-(6-ethoxy-2-oxohexoxy)phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate.

Molecular Properties

• Compound Name: [3-(3,4-dimethylphenyl)-1-[3-(6-ethoxy-2-oxohexoxy)phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate
• PubChem CID: 158831349
• Molecular Formula: C44H59NO8
• Molecular Weight: 729.95 g/mol
• Exact Mass: 729.42
• IUPAC Name: [3-(3,4-dimethylphenyl)-1-[3-(6-ethoxy-2-oxohexoxy)phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate
• SMILES: CCOCCCCC(=O)COc1cccc(C(CCc2ccc(C)c(C)c2)OC(=O)[C@@H]2CCCCN2C(=O)[C@@H](CC)c2cc(C)c(OC)c(OC)c2)c1
• InChI: InChI=1S/C44H59NO8/c1-8-38(35-26-32(5)42(50-7)41(28-35)49-6)43(47)45-23-12-10-18-39(45)44(48)53-40(22-21-33-20-19-30(3)31(4)25-33)34-15-14-17-37(27-34)52-29-36(46)16-11-13-24-51-9-2/h14-15,17,19-20,25-28,38-40H,8-13,16,18,21-24,29H2,1-7H3/t38-,39-,40?/m0/s1
• InChIKey: RMFBSLJLUFGKKS-UCHUAQGBSA-N
• XLogP: 8.58
• TPSA: 100.60 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.95
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dimethylphenyl)-1-[3-(6-ethoxy-2-oxohexoxy)phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate?

The IUPAC name of [3-(3,4-dimethylphenyl)-1-[3-(6-ethoxy-2-oxohexoxy)phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate (CID 158831349) is [3-(3,4-dimethylphenyl)-1-[3-(6-ethoxy-2-oxohexoxy)phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate.

What is the SMILES notation for [3-(3,4-dimethylphenyl)-1-[3-(6-ethoxy-2-oxohexoxy)phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate?

The canonical SMILES for [3-(3,4-dimethylphenyl)-1-[3-(6-ethoxy-2-oxohexoxy)phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate is CCOCCCCC(=O)COc1cccc(C(CCc2ccc(C)c(C)c2)OC(=O)[C@@H]2CCCCN2C(=O)[C@@H](CC)c2cc(C)c(OC)c(OC)c2)c1.

What is the InChIKey of [3-(3,4-dimethylphenyl)-1-[3-(6-ethoxy-2-oxohexoxy)phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate?

The InChIKey is RMFBSLJLUFGKKS-UCHUAQGBSA-N. The full InChI is InChI=1S/C44H59NO8/c1-8-38(35-26-32(5)42(50-7)41(28-35)49-6)43(47)45-23-12-10-18-39(45)44(48)53-40(22-21-33-20-19-30(3)31(4)25-33)34-15-14-17-37(27-34)52-29-36(46)16-11-13-24-51-9-2/h14-15,17,19-20,25-28,38-40H,8-13,16,18,21-24,29H2,1-7H3/t38-,39-,40?/m0/s1.

What are the key properties of [3-(3,4-dimethylphenyl)-1-[3-(6-ethoxy-2-oxohexoxy)phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate?

[3-(3,4-dimethylphenyl)-1-[3-(6-ethoxy-2-oxohexoxy)phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate has a molecular weight of 729.95 g/mol, XLogP of 8.58, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(3,4-dimethylphenyl)-1-[3-(6-ethoxy-2-oxohexoxy)phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate is sourced from PubChem (CID 158831349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).