[(1R)-3-(3,4-dimethylphenyl)-1-[3-(2-oxohexoxy)phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate

C36H49NO6 — CID 160582379

About [(1R)-3-(3,4-dimethylphenyl)-1-[3-(2-oxohexoxy)phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate

[(1R)-3-(3,4-dimethylphenyl)-1-[3-(2-oxohexoxy)phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate (PubChem CID 160582379) has the molecular formula C36H49NO6 and a molecular weight of 591.79 g/mol. Its IUPAC name is [(1R)-3-(3,4-dimethylphenyl)-1-[3-(2-oxohexoxy)phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate.

Molecular Properties

• Compound Name: [(1R)-3-(3,4-dimethylphenyl)-1-[3-(2-oxohexoxy)phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
• PubChem CID: 160582379
• Molecular Formula: C36H49NO6
• Molecular Weight: 591.79 g/mol
• Exact Mass: 591.36
• IUPAC Name: [(1R)-3-(3,4-dimethylphenyl)-1-[3-(2-oxohexoxy)phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
• SMILES: CCCCC(=O)COc1cccc([C@@H](CCc2ccc(C)c(C)c2)OC(=O)[C@@H]2CCCCN2C(=O)C(=O)C(C)(C)CC)c1
• InChI: InChI=1S/C36H49NO6/c1-7-9-14-29(38)24-42-30-15-12-13-28(23-30)32(20-19-27-18-17-25(3)26(4)22-27)43-35(41)31-16-10-11-21-37(31)34(40)33(39)36(5,6)8-2/h12-13,15,17-18,22-23,31-32H,7-11,14,16,19-21,24H2,1-6H3/t31-,32+/m0/s1
• InChIKey: KOAHQUZHPRRVIC-AJQTZOPKSA-N
• XLogP: 7.05
• TPSA: 89.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.79
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R)-3-(3,4-dimethylphenyl)-1-[3-(2-oxohexoxy)phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?

The IUPAC name of [(1R)-3-(3,4-dimethylphenyl)-1-[3-(2-oxohexoxy)phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate (CID 160582379) is [(1R)-3-(3,4-dimethylphenyl)-1-[3-(2-oxohexoxy)phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate.

What is the SMILES notation for [(1R)-3-(3,4-dimethylphenyl)-1-[3-(2-oxohexoxy)phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?

The canonical SMILES for [(1R)-3-(3,4-dimethylphenyl)-1-[3-(2-oxohexoxy)phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate is CCCCC(=O)COc1cccc([C@@H](CCc2ccc(C)c(C)c2)OC(=O)[C@@H]2CCCCN2C(=O)C(=O)C(C)(C)CC)c1.

What is the InChIKey of [(1R)-3-(3,4-dimethylphenyl)-1-[3-(2-oxohexoxy)phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?

The InChIKey is KOAHQUZHPRRVIC-AJQTZOPKSA-N. The full InChI is InChI=1S/C36H49NO6/c1-7-9-14-29(38)24-42-30-15-12-13-28(23-30)32(20-19-27-18-17-25(3)26(4)22-27)43-35(41)31-16-10-11-21-37(31)34(40)33(39)36(5,6)8-2/h12-13,15,17-18,22-23,31-32H,7-11,14,16,19-21,24H2,1-6H3/t31-,32+/m0/s1.

What are the key properties of [(1R)-3-(3,4-dimethylphenyl)-1-[3-(2-oxohexoxy)phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?

[(1R)-3-(3,4-dimethylphenyl)-1-[3-(2-oxohexoxy)phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate has a molecular weight of 591.79 g/mol, XLogP of 7.05, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-3-(3,4-dimethylphenyl)-1-[3-(2-oxohexoxy)phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate is sourced from PubChem (CID 160582379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).