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

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

[(1R)-3-(3,4-dimethylphenyl)-1-[3-(2-methylpropanoylamino)phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate (PubChem CID 158127660) has the molecular formula C34H46N2O5 and a molecular weight of 562.75 g/mol. Its IUPAC name is [(1R)-3-(3,4-dimethylphenyl)-1-[3-(2-methylpropanoylamino)phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate.

Molecular Properties

Compound Name	[(1R)-3-(3,4-dimethylphenyl)-1-[3-(2-methylpropanoylamino)phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
PubChem CID	158127660
Molecular Formula	C34H46N2O5
Molecular Weight	562.75 g/mol
Exact Mass	562.34
IUPAC Name	[(1R)-3-(3,4-dimethylphenyl)-1-[3-(2-methylpropanoylamino)phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
SMILES	CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(C)c(C)c1)c1cccc(NC(=O)C(C)C)c1
InChI	InChI=1S/C34H46N2O5/c1-8-34(6,7)30(37)32(39)36-19-10-9-14-28(36)33(40)41-29(18-17-25-16-15-23(4)24(5)20-25)26-12-11-13-27(21-26)35-31(38)22(2)3/h11-13,15-16,20-22,28-29H,8-10,14,17-19H2,1-7H3,(H,35,38)/t28-,29+/m0/s1
InChIKey	LHQAZKIAFQTEBL-URLMMPGGSA-N
XLogP	6.50
TPSA	92.78 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	11
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.75
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of [(1R)-3-(3,4-dimethylphenyl)-1-[3-(2-methylpropanoylamino)phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate (CID 158127660) is [(1R)-3-(3,4-dimethylphenyl)-1-[3-(2-methylpropanoylamino)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-methylpropanoylamino)phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?

The canonical SMILES for [(1R)-3-(3,4-dimethylphenyl)-1-[3-(2-methylpropanoylamino)phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate is CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(C)c(C)c1)c1cccc(NC(=O)C(C)C)c1.

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

The InChIKey is LHQAZKIAFQTEBL-URLMMPGGSA-N. The full InChI is InChI=1S/C34H46N2O5/c1-8-34(6,7)30(37)32(39)36-19-10-9-14-28(36)33(40)41-29(18-17-25-16-15-23(4)24(5)20-25)26-12-11-13-27(21-26)35-31(38)22(2)3/h11-13,15-16,20-22,28-29H,8-10,14,17-19H2,1-7H3,(H,35,38)/t28-,29+/m0/s1.

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

[(1R)-3-(3,4-dimethylphenyl)-1-[3-(2-methylpropanoylamino)phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate has a molecular weight of 562.75 g/mol, XLogP of 6.50, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-3-(3,4-dimethylphenyl)-1-[3-(2-methylpropanoylamino)phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate is sourced from PubChem (CID 158127660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).