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

C23H33NO4S — CID 57394140

IUPAC7-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]heptanoic acid
SMILESCOCc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=S)N2CCCCCCC(=O)O)c1
InChIInChI=1S/C23H33NO4S/c1-28-17-19-8-6-7-18(15-19)16-21(25)12-10-20-11-13-22(29)24(20)14-5-3-2-4-9-23(26)27/h6-8,10,12,15,20-21,25H,2-5,9,11,13-14,16-17H2,1H3,(H,26,27)/b12-10+/t20-,21+/m0/s1
InChIKeyAKRBADWPYNKQNE-RWDVLYHFSA-N
MW419.59 g/mol
LogP4.12
Rot. Bonds13

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

7-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]heptanoic acid (PubChem CID 57394140) has the molecular formula C23H33NO4S and a molecular weight of 419.59 g/mol. Its IUPAC name is 7-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]heptanoic acid
PubChem CID57394140
Molecular FormulaC23H33NO4S
Molecular Weight419.59 g/mol
Exact Mass419.21
IUPAC Name7-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]heptanoic acid
SMILESCOCc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=S)N2CCCCCCC(=O)O)c1
InChIInChI=1S/C23H33NO4S/c1-28-17-19-8-6-7-18(15-19)16-21(25)12-10-20-11-13-22(29)24(20)14-5-3-2-4-9-23(26)27/h6-8,10,12,15,20-21,25H,2-5,9,11,13-14,16-17H2,1H3,(H,26,27)/b12-10+/t20-,21+/m0/s1
InChIKeyAKRBADWPYNKQNE-RWDVLYHFSA-N
XLogP4.12
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.59
LogP ≤ 54.12
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

7-[(2R)-2-[(E,3S)-4-(3-fluorophenyl)-3-hydroxybut-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]heptanoic acid
CID 10000670
7-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-propylphenyl)but-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]heptanoic acid
CID 10319835
7-[(2R)-2-[(E,3S)-4-(3-ethylphenyl)-3-hydroxybut-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]heptanoic acid
CID 10431288
7-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]heptanoic acid
CID 11744126
4-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]ethylsulfanyl]butanoic acid
CID 56949973
7-[(2R)-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]heptanoic acid
CID 10384865
7-{(R)-2-[(E)-(S)-3-Hydroxy-4-(3-methoxymethyl-phenyl)-but-1-enyl]-6-oxo-piperidin-1-yl}-heptanoic acid
CID 11742697
7-((S)-2-((R)-3-hydroxy-4-(3-(methoxymethyl)phenyl)butyl)-5-oxopyrrolidin-1-yl)heptanoic acid
CID 44409742
4-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid
CID 56834112
7-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 56949974
7-{(R)-2-[(E)-3-Hydroxy-4-(3-methoxymethyl-phenyl)-but-1-enyl]-5-oxo-pyrrolidin-1-yl}-heptanoic acid
CID 44269523
7-[(2R)-2-[(E,3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]heptanoic acid
CID 10023509

Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]heptanoic acid?
The IUPAC name of 7-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]heptanoic acid (CID 57394140) is 7-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-sulfanylidenepyrrolidin-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-sulfanylidenepyrrolidin-1-yl]heptanoic acid?
The canonical SMILES for 7-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]heptanoic acid is COCc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=S)N2CCCCCCC(=O)O)c1.
What is the InChIKey of 7-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]heptanoic acid?
The InChIKey is AKRBADWPYNKQNE-RWDVLYHFSA-N. The full InChI is InChI=1S/C23H33NO4S/c1-28-17-19-8-6-7-18(15-19)16-21(25)12-10-20-11-13-22(29)24(20)14-5-3-2-4-9-23(26)27/h6-8,10,12,15,20-21,25H,2-5,9,11,13-14,16-17H2,1H3,(H,26,27)/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-sulfanylidenepyrrolidin-1-yl]heptanoic acid?
7-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]heptanoic acid has a molecular weight of 419.59 g/mol, XLogP of 4.12, 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-sulfanylidenepyrrolidin-1-yl]heptanoic acid is sourced from PubChem (CID 57394140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).