7-[(2S)-2-[(3S)-3-hydroxy-4-[3-(2-methoxyethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]heptanoic acid

C24H37NO5 — CID 11464268

IUPAC7-[(2S)-2-[(3S)-3-hydroxy-4-[3-(2-methoxyethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]heptanoic acid
SMILESCOCCc1cccc(C[C@@H](O)CC[C@H]2CCC(=O)N2CCCCCCC(=O)O)c1
InChIInChI=1S/C24H37NO5/c1-30-16-14-19-7-6-8-20(17-19)18-22(26)12-10-21-11-13-23(27)25(21)15-5-3-2-4-9-24(28)29/h6-8,17,21-22,26H,2-5,9-16,18H2,1H3,(H,28,29)/t21-,22-/m0/s1
InChIKeySHDNMDIQJRONIG-VXKWHMMOSA-N
MW419.56 g/mol
LogP3.59
Rot. Bonds15

About 7-[(2S)-2-[(3S)-3-hydroxy-4-[3-(2-methoxyethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]heptanoic acid

7-[(2S)-2-[(3S)-3-hydroxy-4-[3-(2-methoxyethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]heptanoic acid (PubChem CID 11464268) has the molecular formula C24H37NO5 and a molecular weight of 419.56 g/mol. Its IUPAC name is 7-[(2S)-2-[(3S)-3-hydroxy-4-[3-(2-methoxyethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(2S)-2-[(3S)-3-hydroxy-4-[3-(2-methoxyethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]heptanoic acid
PubChem CID11464268
Molecular FormulaC24H37NO5
Molecular Weight419.56 g/mol
Exact Mass419.27
IUPAC Name7-[(2S)-2-[(3S)-3-hydroxy-4-[3-(2-methoxyethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]heptanoic acid
SMILESCOCCc1cccc(C[C@@H](O)CC[C@H]2CCC(=O)N2CCCCCCC(=O)O)c1
InChIInChI=1S/C24H37NO5/c1-30-16-14-19-7-6-8-20(17-19)18-22(26)12-10-21-11-13-23(27)25(21)15-5-3-2-4-9-24(28)29/h6-8,17,21-22,26H,2-5,9-16,18H2,1H3,(H,28,29)/t21-,22-/m0/s1
InChIKeySHDNMDIQJRONIG-VXKWHMMOSA-N
XLogP3.59
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.56
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-[(2S)-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 10113454
5-(3-hydroxy-4-phenylbutyl)-1-(3-phenylpropyl)pyrrolidin-2-one
CID 141051943
7-[2-[(3R,4S)-3-hydroxy-4-methyl-7-phenylheptyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 118691892
ethyl 7-[(2S)-2-[4-(3-cyanophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]heptanoate
CID 69269978
3-[3-[(2R)-2-(3-hydroxy-4-phenylbutyl)-6-oxopiperidin-1-yl]propoxy]propanoic acid
CID 58804767
5-[(3R)-4-(3-chlorophenyl)-3-hydroxybutyl]-1-(4-hydroxybutyl)pyrrolidin-2-one
CID 90870086
propan-2-yl 7-[(2R)-2-[(3R)-3-hydroxy-4-phenylbutyl]-6-oxopiperidin-1-yl]heptanoate
CID 67359668
3-[4-[(2R)-1-[2-(3-carboxypropylsulfanyl)ethyl]-6-oxopiperidin-2-yl]-2-hydroxybutyl]benzoic acid
CID 58770083
ethyl 7-[(2R)-2-[(3S)-3-hydroxy-4-[3-(2-methoxyethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate
CID 69268734
methyl 5-[3-[(2S)-2-[4-(3-fluorophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
CID 69268391
7-[(4S)-4-[(3R)-3-hydroxy-4-phenylbutyl]-2-oxo-1,3-thiazinan-3-yl]heptanoic acid
CID 67317839
7-[(2R)-2-(3-hydroxy-4-thiophen-2-ylbutyl)-6-oxopiperidin-1-yl]heptanoic acid
CID 58804827

Frequently Asked Questions

What is the IUPAC name of 7-[(2S)-2-[(3S)-3-hydroxy-4-[3-(2-methoxyethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
The IUPAC name of 7-[(2S)-2-[(3S)-3-hydroxy-4-[3-(2-methoxyethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]heptanoic acid (CID 11464268) is 7-[(2S)-2-[(3S)-3-hydroxy-4-[3-(2-methoxyethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]heptanoic acid.
What is the SMILES notation for 7-[(2S)-2-[(3S)-3-hydroxy-4-[3-(2-methoxyethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
The canonical SMILES for 7-[(2S)-2-[(3S)-3-hydroxy-4-[3-(2-methoxyethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]heptanoic acid is COCCc1cccc(C[C@@H](O)CC[C@H]2CCC(=O)N2CCCCCCC(=O)O)c1.
What is the InChIKey of 7-[(2S)-2-[(3S)-3-hydroxy-4-[3-(2-methoxyethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
The InChIKey is SHDNMDIQJRONIG-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H37NO5/c1-30-16-14-19-7-6-8-20(17-19)18-22(26)12-10-21-11-13-23(27)25(21)15-5-3-2-4-9-24(28)29/h6-8,17,21-22,26H,2-5,9-16,18H2,1H3,(H,28,29)/t21-,22-/m0/s1.
What are the key properties of 7-[(2S)-2-[(3S)-3-hydroxy-4-[3-(2-methoxyethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
7-[(2S)-2-[(3S)-3-hydroxy-4-[3-(2-methoxyethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]heptanoic acid has a molecular weight of 419.56 g/mol, XLogP of 3.59, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S)-2-[(3S)-3-hydroxy-4-[3-(2-methoxyethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]heptanoic acid is sourced from PubChem (CID 11464268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).