7-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid

C23H33NO5 — CID 56949974

IUPAC7-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
SMILESCOCc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=O)N2CCCCCCC(=O)O)c1
InChIInChI=1S/C23H33NO5/c1-29-17-19-8-6-7-18(15-19)16-21(25)12-10-20-11-13-22(26)24(20)14-5-3-2-4-9-23(27)28/h6-8,10,12,15,20-21,25H,2-5,9,11,13-14,16-17H2,1H3,(H,27,28)/b12-10+/t20-,21+/m0/s1
InChIKeyASGXLBAYRUCXJB-RWDVLYHFSA-N
MW403.52 g/mol
LogP3.32
Rot. Bonds13

About 7-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid

7-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid (PubChem CID 56949974) has the molecular formula C23H33NO5 and a molecular weight of 403.52 g/mol. Its IUPAC name is 7-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
PubChem CID56949974
Molecular FormulaC23H33NO5
Molecular Weight403.52 g/mol
Exact Mass403.24
IUPAC Name7-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
SMILESCOCc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=O)N2CCCCCCC(=O)O)c1
InChIInChI=1S/C23H33NO5/c1-29-17-19-8-6-7-18(15-19)16-21(25)12-10-20-11-13-22(26)24(20)14-5-3-2-4-9-23(27)28/h6-8,10,12,15,20-21,25H,2-5,9,11,13-14,16-17H2,1H3,(H,27,28)/b12-10+/t20-,21+/m0/s1
InChIKeyASGXLBAYRUCXJB-RWDVLYHFSA-N
XLogP3.32
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
The IUPAC name of 7-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid (CID 56949974) is 7-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid.
What is the SMILES notation for 7-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
The canonical SMILES for 7-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid is COCc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=O)N2CCCCCCC(=O)O)c1.
What is the InChIKey of 7-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
The InChIKey is ASGXLBAYRUCXJB-RWDVLYHFSA-N. The full InChI is InChI=1S/C23H33NO5/c1-29-17-19-8-6-7-18(15-19)16-21(25)12-10-20-11-13-22(26)24(20)14-5-3-2-4-9-23(27)28/h6-8,10,12,15,20-21,25H,2-5,9,11,13-14,16-17H2,1H3,(H,27,28)/b12-10+/t20-,21+/m0/s1.
What are the key properties of 7-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
7-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid has a molecular weight of 403.52 g/mol, XLogP of 3.32, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid is sourced from PubChem (CID 56949974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).