(2S)-2-[(1R)-1-cyclohexyl-3-phenylpropyl]-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylic acid

C28H41NO4 — CID 150416478

IUPAC(2S)-2-[(1R)-1-cyclohexyl-3-phenylpropyl]-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylic acid
SMILESCCC(C)(C)C(=O)C(=O)N1CCCC[C@@]1(C(=O)O)[C@H](CCc1ccccc1)C1CCCCC1
InChIInChI=1S/C28H41NO4/c1-4-27(2,3)24(30)25(31)29-20-12-11-19-28(29,26(32)33)23(22-15-9-6-10-16-22)18-17-21-13-7-5-8-14-21/h5,7-8,13-14,22-23H,4,6,9-12,15-20H2,1-3H3,(H,32,33)/t23-,28+/m1/s1
InChIKeyHGWUOCCPBOJPCZ-LXFBAYGMSA-N
MW455.64 g/mol
LogP5.66
Rot. Bonds9

About (2S)-2-[(1R)-1-cyclohexyl-3-phenylpropyl]-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylic acid

(2S)-2-[(1R)-1-cyclohexyl-3-phenylpropyl]-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylic acid (PubChem CID 150416478) has the molecular formula C28H41NO4 and a molecular weight of 455.64 g/mol. Its IUPAC name is (2S)-2-[(1R)-1-cyclohexyl-3-phenylpropyl]-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[(1R)-1-cyclohexyl-3-phenylpropyl]-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylic acid
PubChem CID150416478
Molecular FormulaC28H41NO4
Molecular Weight455.64 g/mol
Exact Mass455.30
IUPAC Name(2S)-2-[(1R)-1-cyclohexyl-3-phenylpropyl]-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylic acid
SMILESCCC(C)(C)C(=O)C(=O)N1CCCC[C@@]1(C(=O)O)[C@H](CCc1ccccc1)C1CCCCC1
InChIInChI=1S/C28H41NO4/c1-4-27(2,3)24(30)25(31)29-20-12-11-19-28(29,26(32)33)23(22-15-9-6-10-16-22)18-17-21-13-7-5-8-14-21/h5,7-8,13-14,22-23H,4,6,9-12,15-20H2,1-3H3,(H,32,33)/t23-,28+/m1/s1
InChIKeyHGWUOCCPBOJPCZ-LXFBAYGMSA-N
XLogP5.66
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.64
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-2-[(1R)-1-cyclohexyl-3-phenylpropyl]-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylic acid with MolForge

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Related Compounds

3,3-dimethyl-1-[2-[4-phenyl-2-(2-phenylethyl)butanoyl]piperidin-1-yl]pentane-1,2-dione
CID 22064765
3,3-dimethyl-1-[(2S)-2-[4-phenyl-2-(2-phenylethyl)butanoyl]pyrrolidin-1-yl]pentane-1,2-dione
CID 58648553
[(1S)-1,3-diphenylpropyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
CID 58648551
[(3R)-3-cyclohexylbutyl]benzene
CID 102579407
1,7-diphenylheptan-4-yl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
CID 21027760
(2S)-1-(3,3-dimethyl-2-oxopentanoyl)-N-(4-phenylbutyl)piperidine-2-carboxamide
CID 10937920
(2S)-2-amino-N-[(1R)-1-cyclohexylethyl]-4-phenylbutanamide
CID 104984652
2-amino-N-(1-cyclohexylethyl)-4-phenylbutanamide
CID 114928101
3,3-dicyclohexylpropylbenzene
CID 86671113
1-[2-[difluoro-(3-phenylpropylamino)methyl]pyrrolidin-1-yl]-3,3-dimethylpentane-1,2-dione
CID 163737262
2-[(3S)-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]azocan-1-yl]acetic acid
CID 70477640
(1R)-1-cyclopentyl-3-phenylpropan-1-ol
CID 15361902

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R)-1-cyclohexyl-3-phenylpropyl]-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylic acid?
The IUPAC name of (2S)-2-[(1R)-1-cyclohexyl-3-phenylpropyl]-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylic acid (CID 150416478) is (2S)-2-[(1R)-1-cyclohexyl-3-phenylpropyl]-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-2-[(1R)-1-cyclohexyl-3-phenylpropyl]-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-2-[(1R)-1-cyclohexyl-3-phenylpropyl]-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylic acid is CCC(C)(C)C(=O)C(=O)N1CCCC[C@@]1(C(=O)O)[C@H](CCc1ccccc1)C1CCCCC1.
What is the InChIKey of (2S)-2-[(1R)-1-cyclohexyl-3-phenylpropyl]-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylic acid?
The InChIKey is HGWUOCCPBOJPCZ-LXFBAYGMSA-N. The full InChI is InChI=1S/C28H41NO4/c1-4-27(2,3)24(30)25(31)29-20-12-11-19-28(29,26(32)33)23(22-15-9-6-10-16-22)18-17-21-13-7-5-8-14-21/h5,7-8,13-14,22-23H,4,6,9-12,15-20H2,1-3H3,(H,32,33)/t23-,28+/m1/s1.
What are the key properties of (2S)-2-[(1R)-1-cyclohexyl-3-phenylpropyl]-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylic acid?
(2S)-2-[(1R)-1-cyclohexyl-3-phenylpropyl]-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylic acid has a molecular weight of 455.64 g/mol, XLogP of 5.66, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1R)-1-cyclohexyl-3-phenylpropyl]-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 150416478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).