7-[3-(3-hydroxy-4,4-dimethyl-5-phenylpentyl)-2,5-dioxoimidazolidin-4-yl]heptanoic acid

C23H34N2O5 — CID 12773638

IUPAC7-[3-(3-hydroxy-4,4-dimethyl-5-phenylpentyl)-2,5-dioxoimidazolidin-4-yl]heptanoic acid
SMILESCC(C)(Cc1ccccc1)C(O)CCN1C(=O)NC(=O)C1CCCCCCC(=O)O
InChIInChI=1S/C23H34N2O5/c1-23(2,16-17-10-6-5-7-11-17)19(26)14-15-25-18(21(29)24-22(25)30)12-8-3-4-9-13-20(27)28/h5-7,10-11,18-19,26H,3-4,8-9,12-16H2,1-2H3,(H,27,28)(H,24,29,30)
InChIKeyMCQWKAAVJKHQRD-UHFFFAOYSA-N
MW418.53 g/mol
LogP3.35
Rot. Bonds13

About 7-[3-(3-hydroxy-4,4-dimethyl-5-phenylpentyl)-2,5-dioxoimidazolidin-4-yl]heptanoic acid

7-[3-(3-hydroxy-4,4-dimethyl-5-phenylpentyl)-2,5-dioxoimidazolidin-4-yl]heptanoic acid (PubChem CID 12773638) has the molecular formula C23H34N2O5 and a molecular weight of 418.53 g/mol. Its IUPAC name is 7-[3-(3-hydroxy-4,4-dimethyl-5-phenylpentyl)-2,5-dioxoimidazolidin-4-yl]heptanoic acid.

Molecular Properties

Compound Name7-[3-(3-hydroxy-4,4-dimethyl-5-phenylpentyl)-2,5-dioxoimidazolidin-4-yl]heptanoic acid
PubChem CID12773638
Molecular FormulaC23H34N2O5
Molecular Weight418.53 g/mol
Exact Mass418.25
IUPAC Name7-[3-(3-hydroxy-4,4-dimethyl-5-phenylpentyl)-2,5-dioxoimidazolidin-4-yl]heptanoic acid
SMILESCC(C)(Cc1ccccc1)C(O)CCN1C(=O)NC(=O)C1CCCCCCC(=O)O
InChIInChI=1S/C23H34N2O5/c1-23(2,16-17-10-6-5-7-11-17)19(26)14-15-25-18(21(29)24-22(25)30)12-8-3-4-9-13-20(27)28/h5-7,10-11,18-19,26H,3-4,8-9,12-16H2,1-2H3,(H,27,28)(H,24,29,30)
InChIKeyMCQWKAAVJKHQRD-UHFFFAOYSA-N
XLogP3.35
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-[3-(3-hydroxypropyl)-2,5-dioxoimidazolidin-4-yl]heptanoic acid
CID 12788630
7-[(4R)-3-(3-cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidin-4-yl]heptanoic acid
CID 11451483
7-[3-(3-cycloheptyl-3-hydroxypropyl)-2,5-dioxoimidazolidin-4-yl]heptanoic acid
CID 12788638
7-[(4S)-3-[(3R)-3-cyclohexyl-3-hydroxybutyl]-2,5-dioxoimidazolidin-4-yl]heptanoic acid
CID 10385247
6-[1-[(4-methoxyphenyl)methyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]hexanoic acid
CID 69495401
7-[3-(3-cyclohexyl-3-hydroxypropyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]heptanoic acid
CID 88798462
7-[3-(2-cyclohexylsulfinylethyl)-2,5-dioxoimidazolidin-4-yl]heptanoic acid
CID 10452755
7-[2-[(3R,4S)-3-hydroxy-4-methyl-7-phenylheptyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 118691892
3-[3-[[3-(3-cyclopentyl-3-hydroxypropyl)-2,5-dioxoimidazolidin-4-yl]methyl]phenyl]propanoic acid
CID 12788657
7-[(5S)-3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-7-phenylheptyl]-2-oxopyrrolidin-1-yl]heptanoic acid
CID 118160084
7-[5-hydroxy-3-(3-hydroxy-4,4-dimethyloctyl)-2-oxo-1H-imidazol-4-yl]heptanoic acid
CID 54353661
phenyl (3S)-3-hydroxy-4,4-dimethyl-5-phenylpentanoate
CID 15401349

Frequently Asked Questions

What is the IUPAC name of 7-[3-(3-hydroxy-4,4-dimethyl-5-phenylpentyl)-2,5-dioxoimidazolidin-4-yl]heptanoic acid?
The IUPAC name of 7-[3-(3-hydroxy-4,4-dimethyl-5-phenylpentyl)-2,5-dioxoimidazolidin-4-yl]heptanoic acid (CID 12773638) is 7-[3-(3-hydroxy-4,4-dimethyl-5-phenylpentyl)-2,5-dioxoimidazolidin-4-yl]heptanoic acid.
What is the SMILES notation for 7-[3-(3-hydroxy-4,4-dimethyl-5-phenylpentyl)-2,5-dioxoimidazolidin-4-yl]heptanoic acid?
The canonical SMILES for 7-[3-(3-hydroxy-4,4-dimethyl-5-phenylpentyl)-2,5-dioxoimidazolidin-4-yl]heptanoic acid is CC(C)(Cc1ccccc1)C(O)CCN1C(=O)NC(=O)C1CCCCCCC(=O)O.
What is the InChIKey of 7-[3-(3-hydroxy-4,4-dimethyl-5-phenylpentyl)-2,5-dioxoimidazolidin-4-yl]heptanoic acid?
The InChIKey is MCQWKAAVJKHQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O5/c1-23(2,16-17-10-6-5-7-11-17)19(26)14-15-25-18(21(29)24-22(25)30)12-8-3-4-9-13-20(27)28/h5-7,10-11,18-19,26H,3-4,8-9,12-16H2,1-2H3,(H,27,28)(H,24,29,30).
What are the key properties of 7-[3-(3-hydroxy-4,4-dimethyl-5-phenylpentyl)-2,5-dioxoimidazolidin-4-yl]heptanoic acid?
7-[3-(3-hydroxy-4,4-dimethyl-5-phenylpentyl)-2,5-dioxoimidazolidin-4-yl]heptanoic acid has a molecular weight of 418.53 g/mol, XLogP of 3.35, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(3-hydroxy-4,4-dimethyl-5-phenylpentyl)-2,5-dioxoimidazolidin-4-yl]heptanoic acid is sourced from PubChem (CID 12773638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).