7-[2-[(3R,4S)-3-hydroxy-4-methyl-7-phenylheptyl]-5-oxopyrrolidin-1-yl]heptanoic acid

C25H39NO4 — CID 118691892

IUPAC7-[2-[(3R,4S)-3-hydroxy-4-methyl-7-phenylheptyl]-5-oxopyrrolidin-1-yl]heptanoic acid
SMILESC[C@@H](CCCc1ccccc1)[C@H](O)CCC1CCC(=O)N1CCCCCCC(=O)O
InChIInChI=1S/C25H39NO4/c1-20(10-9-13-21-11-5-4-6-12-21)23(27)17-15-22-16-18-24(28)26(22)19-8-3-2-7-14-25(29)30/h4-6,11-12,20,22-23,27H,2-3,7-10,13-19H2,1H3,(H,29,30)/t20-,22?,23+/m0/s1
InChIKeyUIBQAQRVCVVSTA-XLSWHLDHSA-N
MW417.59 g/mol
LogP4.81
Rot. Bonds15

About 7-[2-[(3R,4S)-3-hydroxy-4-methyl-7-phenylheptyl]-5-oxopyrrolidin-1-yl]heptanoic acid

7-[2-[(3R,4S)-3-hydroxy-4-methyl-7-phenylheptyl]-5-oxopyrrolidin-1-yl]heptanoic acid (PubChem CID 118691892) has the molecular formula C25H39NO4 and a molecular weight of 417.59 g/mol. Its IUPAC name is 7-[2-[(3R,4S)-3-hydroxy-4-methyl-7-phenylheptyl]-5-oxopyrrolidin-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[2-[(3R,4S)-3-hydroxy-4-methyl-7-phenylheptyl]-5-oxopyrrolidin-1-yl]heptanoic acid
PubChem CID118691892
Molecular FormulaC25H39NO4
Molecular Weight417.59 g/mol
Exact Mass417.29
IUPAC Name7-[2-[(3R,4S)-3-hydroxy-4-methyl-7-phenylheptyl]-5-oxopyrrolidin-1-yl]heptanoic acid
SMILESC[C@@H](CCCc1ccccc1)[C@H](O)CCC1CCC(=O)N1CCCCCCC(=O)O
InChIInChI=1S/C25H39NO4/c1-20(10-9-13-21-11-5-4-6-12-21)23(27)17-15-22-16-18-24(28)26(22)19-8-3-2-7-14-25(29)30/h4-6,11-12,20,22-23,27H,2-3,7-10,13-19H2,1H3,(H,29,30)/t20-,22?,23+/m0/s1
InChIKeyUIBQAQRVCVVSTA-XLSWHLDHSA-N
XLogP4.81
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.59
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[(2S)-2-[(3R,4S)-3-hydroxy-4-methyl-7-phenylheptyl]-5-oxopyrrolidin-1-yl]propyl]benzoic acid
CID 86300086
(Z)-7-[(2S)-2-[(3R,4S)-3-hydroxy-4-methyl-6-phenylhexyl]-5-oxopyrrolidin-1-yl]hept-5-enoic acid
CID 86300956
5-[3-[2-[(3R,4S)-3-hydroxy-4-methyl-9-phenylnonyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
CID 118691896
7-[(5S)-3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-7-phenylheptyl]-2-oxopyrrolidin-1-yl]heptanoic acid
CID 118160084
methyl 4-[2-[2-[(3R,4S)-3-hydroxy-4-methyl-9-phenylnonyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoate
CID 118692114
7-[2-(3-hydroxy-4-methylnon-6-ynyl)-5-oxopyrrolidin-1-yl]heptanoic acid
CID 90425621
7-[(2R)-2-[(3S,4R)-3-hydroxy-4-methyl-8-phenyloct-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 118691782
7-[2-oxo-5-(3-oxo-4-phenylbutyl)pyrrolidin-1-yl]heptanoic acid
CID 22394744
5-(3-hydroxy-4-phenylbutyl)-1-(3-phenylpropyl)pyrrolidin-2-one
CID 141051943
7-[(2S)-2-[(3S)-3-hydroxy-4-[3-(2-methoxyethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 11464268
7-[(2S)-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 10113454
7-[(2R)-2-(1-hydroxy-4-phenylbut-1-enyl)-5-oxopyrrolidin-1-yl]heptanoic acid
CID 70611188

Frequently Asked Questions

What is the IUPAC name of 7-[2-[(3R,4S)-3-hydroxy-4-methyl-7-phenylheptyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
The IUPAC name of 7-[2-[(3R,4S)-3-hydroxy-4-methyl-7-phenylheptyl]-5-oxopyrrolidin-1-yl]heptanoic acid (CID 118691892) is 7-[2-[(3R,4S)-3-hydroxy-4-methyl-7-phenylheptyl]-5-oxopyrrolidin-1-yl]heptanoic acid.
What is the SMILES notation for 7-[2-[(3R,4S)-3-hydroxy-4-methyl-7-phenylheptyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
The canonical SMILES for 7-[2-[(3R,4S)-3-hydroxy-4-methyl-7-phenylheptyl]-5-oxopyrrolidin-1-yl]heptanoic acid is C[C@@H](CCCc1ccccc1)[C@H](O)CCC1CCC(=O)N1CCCCCCC(=O)O.
What is the InChIKey of 7-[2-[(3R,4S)-3-hydroxy-4-methyl-7-phenylheptyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
The InChIKey is UIBQAQRVCVVSTA-XLSWHLDHSA-N. The full InChI is InChI=1S/C25H39NO4/c1-20(10-9-13-21-11-5-4-6-12-21)23(27)17-15-22-16-18-24(28)26(22)19-8-3-2-7-14-25(29)30/h4-6,11-12,20,22-23,27H,2-3,7-10,13-19H2,1H3,(H,29,30)/t20-,22?,23+/m0/s1.
What are the key properties of 7-[2-[(3R,4S)-3-hydroxy-4-methyl-7-phenylheptyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
7-[2-[(3R,4S)-3-hydroxy-4-methyl-7-phenylheptyl]-5-oxopyrrolidin-1-yl]heptanoic acid has a molecular weight of 417.59 g/mol, XLogP of 4.81, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[(3R,4S)-3-hydroxy-4-methyl-7-phenylheptyl]-5-oxopyrrolidin-1-yl]heptanoic acid is sourced from PubChem (CID 118691892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).