7-[(6R)-2-oxo-6-[(2S)-4-oxo-5-phenylpentan-2-yl]piperidin-1-yl]heptanoic acid

C23H33NO4 — CID 142974159

IUPAC7-[(6R)-2-oxo-6-[(2S)-4-oxo-5-phenylpentan-2-yl]piperidin-1-yl]heptanoic acid
SMILESC[C@@H](CC(=O)Cc1ccccc1)[C@H]1CCCC(=O)N1CCCCCCC(=O)O
InChIInChI=1S/C23H33NO4/c1-18(16-20(25)17-19-10-5-4-6-11-19)21-12-9-13-22(26)24(21)15-8-3-2-7-14-23(27)28/h4-6,10-11,18,21H,2-3,7-9,12-17H2,1H3,(H,27,28)/t18-,21+/m0/s1
InChIKeyXXNJVFWUQHKWHU-GHTZIAJQSA-N
MW387.52 g/mol
LogP4.24
Rot. Bonds12

About 7-[(6R)-2-oxo-6-[(2S)-4-oxo-5-phenylpentan-2-yl]piperidin-1-yl]heptanoic acid

7-[(6R)-2-oxo-6-[(2S)-4-oxo-5-phenylpentan-2-yl]piperidin-1-yl]heptanoic acid (PubChem CID 142974159) has the molecular formula C23H33NO4 and a molecular weight of 387.52 g/mol. Its IUPAC name is 7-[(6R)-2-oxo-6-[(2S)-4-oxo-5-phenylpentan-2-yl]piperidin-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(6R)-2-oxo-6-[(2S)-4-oxo-5-phenylpentan-2-yl]piperidin-1-yl]heptanoic acid
PubChem CID142974159
Molecular FormulaC23H33NO4
Molecular Weight387.52 g/mol
Exact Mass387.24
IUPAC Name7-[(6R)-2-oxo-6-[(2S)-4-oxo-5-phenylpentan-2-yl]piperidin-1-yl]heptanoic acid
SMILESC[C@@H](CC(=O)Cc1ccccc1)[C@H]1CCCC(=O)N1CCCCCCC(=O)O
InChIInChI=1S/C23H33NO4/c1-18(16-20(25)17-19-10-5-4-6-11-19)21-12-9-13-22(26)24(21)15-8-3-2-7-14-23(27)28/h4-6,10-11,18,21H,2-3,7-9,12-17H2,1H3,(H,27,28)/t18-,21+/m0/s1
InChIKeyXXNJVFWUQHKWHU-GHTZIAJQSA-N
XLogP4.24
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-[2-oxo-7-(3-oxo-4-phenylbutyl)azepan-1-yl]heptanoic acid
CID 58828594
7-[2-oxo-5-(3-oxo-4-phenylbutyl)pyrrolidin-1-yl]heptanoic acid
CID 22394744
7-[(6R)-2-oxo-6-(3-oxo-4-phenylbut-1-enyl)piperidin-1-yl]heptanoic acid
CID 162286159
7-[(6R)-2-oxo-6-[(E)-4-phenylbut-1-enyl]piperidin-1-yl]heptanoic acid
CID 149297303
7-[(2R)-2-(1-hydroxy-4-phenylbut-1-enyl)-5-oxopyrrolidin-1-yl]heptanoic acid
CID 70611188
7-[2-[(3R,4S)-3-hydroxy-4-methyl-7-phenylheptyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 118691892
8-oxo-9-phenylnonanoic acid
CID 58119944
methyl 2-[4-[2-oxo-6-(3-oxo-4-phenylbutyl)piperidin-1-yl]butoxy]acetate
CID 23586858
propan-2-yl 7-[2-(3-hydroxy-4-phenylbut-1-enyl)-6-oxopiperidin-1-yl]heptanoate
CID 69020918
7-[(2R)-2-[(3S,4R)-3-hydroxy-4-methyl-8-phenyloct-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 118691782
propan-2-yl 7-[(2R)-2-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]heptanoate
CID 123862098
propan-2-yl 7-[(2R)-2-[(3R)-3-hydroxy-4-phenylbutyl]-6-oxopiperidin-1-yl]heptanoate
CID 67359668

Frequently Asked Questions

What is the IUPAC name of 7-[(6R)-2-oxo-6-[(2S)-4-oxo-5-phenylpentan-2-yl]piperidin-1-yl]heptanoic acid?
The IUPAC name of 7-[(6R)-2-oxo-6-[(2S)-4-oxo-5-phenylpentan-2-yl]piperidin-1-yl]heptanoic acid (CID 142974159) is 7-[(6R)-2-oxo-6-[(2S)-4-oxo-5-phenylpentan-2-yl]piperidin-1-yl]heptanoic acid.
What is the SMILES notation for 7-[(6R)-2-oxo-6-[(2S)-4-oxo-5-phenylpentan-2-yl]piperidin-1-yl]heptanoic acid?
The canonical SMILES for 7-[(6R)-2-oxo-6-[(2S)-4-oxo-5-phenylpentan-2-yl]piperidin-1-yl]heptanoic acid is C[C@@H](CC(=O)Cc1ccccc1)[C@H]1CCCC(=O)N1CCCCCCC(=O)O.
What is the InChIKey of 7-[(6R)-2-oxo-6-[(2S)-4-oxo-5-phenylpentan-2-yl]piperidin-1-yl]heptanoic acid?
The InChIKey is XXNJVFWUQHKWHU-GHTZIAJQSA-N. The full InChI is InChI=1S/C23H33NO4/c1-18(16-20(25)17-19-10-5-4-6-11-19)21-12-9-13-22(26)24(21)15-8-3-2-7-14-23(27)28/h4-6,10-11,18,21H,2-3,7-9,12-17H2,1H3,(H,27,28)/t18-,21+/m0/s1.
What are the key properties of 7-[(6R)-2-oxo-6-[(2S)-4-oxo-5-phenylpentan-2-yl]piperidin-1-yl]heptanoic acid?
7-[(6R)-2-oxo-6-[(2S)-4-oxo-5-phenylpentan-2-yl]piperidin-1-yl]heptanoic acid has a molecular weight of 387.52 g/mol, XLogP of 4.24, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(6R)-2-oxo-6-[(2S)-4-oxo-5-phenylpentan-2-yl]piperidin-1-yl]heptanoic acid is sourced from PubChem (CID 142974159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).