3-[1-[2-[hydroxy-(3,4,5-trimethoxyphenyl)methyl]-5-thiophen-3-ylpentyl]pyrrol-3-yl]propanoic acid

C26H33NO6S — CID 23137868

IUPAC3-[1-[2-[hydroxy-(3,4,5-trimethoxyphenyl)methyl]-5-thiophen-3-ylpentyl]pyrrol-3-yl]propanoic acid
SMILESCOc1cc(C(O)C(CCCc2ccsc2)Cn2ccc(CCC(=O)O)c2)cc(OC)c1OC
InChIInChI=1S/C26H33NO6S/c1-31-22-13-21(14-23(32-2)26(22)33-3)25(30)20(6-4-5-19-10-12-34-17-19)16-27-11-9-18(15-27)7-8-24(28)29/h9-15,17,20,25,30H,4-8,16H2,1-3H3,(H,28,29)
InChIKeyFEZWWDMSQMARBA-UHFFFAOYSA-N
MW487.62 g/mol
LogP4.97
Rot. Bonds14

About 3-[1-[2-[hydroxy-(3,4,5-trimethoxyphenyl)methyl]-5-thiophen-3-ylpentyl]pyrrol-3-yl]propanoic acid

3-[1-[2-[hydroxy-(3,4,5-trimethoxyphenyl)methyl]-5-thiophen-3-ylpentyl]pyrrol-3-yl]propanoic acid (PubChem CID 23137868) has the molecular formula C26H33NO6S and a molecular weight of 487.62 g/mol. Its IUPAC name is 3-[1-[2-[hydroxy-(3,4,5-trimethoxyphenyl)methyl]-5-thiophen-3-ylpentyl]pyrrol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[2-[hydroxy-(3,4,5-trimethoxyphenyl)methyl]-5-thiophen-3-ylpentyl]pyrrol-3-yl]propanoic acid
PubChem CID23137868
Molecular FormulaC26H33NO6S
Molecular Weight487.62 g/mol
Exact Mass487.20
IUPAC Name3-[1-[2-[hydroxy-(3,4,5-trimethoxyphenyl)methyl]-5-thiophen-3-ylpentyl]pyrrol-3-yl]propanoic acid
SMILESCOc1cc(C(O)C(CCCc2ccsc2)Cn2ccc(CCC(=O)O)c2)cc(OC)c1OC
InChIInChI=1S/C26H33NO6S/c1-31-22-13-21(14-23(32-2)26(22)33-3)25(30)20(6-4-5-19-10-12-34-17-19)16-27-11-9-18(15-27)7-8-24(28)29/h9-15,17,20,25,30H,4-8,16H2,1-3H3,(H,28,29)
InChIKeyFEZWWDMSQMARBA-UHFFFAOYSA-N
XLogP4.97
TPSA90.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.62
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[hydroxy-(3,4,5-trimethoxyphenyl)methyl]-5-thiophen-3-ylpentyl]pyrrol-3-yl]propanoic acid?
The IUPAC name of 3-[1-[2-[hydroxy-(3,4,5-trimethoxyphenyl)methyl]-5-thiophen-3-ylpentyl]pyrrol-3-yl]propanoic acid (CID 23137868) is 3-[1-[2-[hydroxy-(3,4,5-trimethoxyphenyl)methyl]-5-thiophen-3-ylpentyl]pyrrol-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-[2-[hydroxy-(3,4,5-trimethoxyphenyl)methyl]-5-thiophen-3-ylpentyl]pyrrol-3-yl]propanoic acid?
The canonical SMILES for 3-[1-[2-[hydroxy-(3,4,5-trimethoxyphenyl)methyl]-5-thiophen-3-ylpentyl]pyrrol-3-yl]propanoic acid is COc1cc(C(O)C(CCCc2ccsc2)Cn2ccc(CCC(=O)O)c2)cc(OC)c1OC.
What is the InChIKey of 3-[1-[2-[hydroxy-(3,4,5-trimethoxyphenyl)methyl]-5-thiophen-3-ylpentyl]pyrrol-3-yl]propanoic acid?
The InChIKey is FEZWWDMSQMARBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO6S/c1-31-22-13-21(14-23(32-2)26(22)33-3)25(30)20(6-4-5-19-10-12-34-17-19)16-27-11-9-18(15-27)7-8-24(28)29/h9-15,17,20,25,30H,4-8,16H2,1-3H3,(H,28,29).
What are the key properties of 3-[1-[2-[hydroxy-(3,4,5-trimethoxyphenyl)methyl]-5-thiophen-3-ylpentyl]pyrrol-3-yl]propanoic acid?
3-[1-[2-[hydroxy-(3,4,5-trimethoxyphenyl)methyl]-5-thiophen-3-ylpentyl]pyrrol-3-yl]propanoic acid has a molecular weight of 487.62 g/mol, XLogP of 4.97, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-[hydroxy-(3,4,5-trimethoxyphenyl)methyl]-5-thiophen-3-ylpentyl]pyrrol-3-yl]propanoic acid is sourced from PubChem (CID 23137868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).