5-[3-[(2R)-2-[(3S,4S)-3-hydroxy-4-methyl-9-phenylnon-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid

C28H37NO4S — CID 118691890

IUPAC5-[3-[(2R)-2-[(3S,4S)-3-hydroxy-4-methyl-9-phenylnon-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
SMILESC[C@@H](CCCCCc1ccccc1)[C@H](O)C=C[C@H]1CCC(=O)N1CCCc1ccc(C(=O)O)s1
InChIInChI=1S/C28H37NO4S/c1-21(9-4-2-5-10-22-11-6-3-7-12-22)25(30)17-14-23-15-19-27(31)29(23)20-8-13-24-16-18-26(34-24)28(32)33/h3,6-7,11-12,14,16-18,21,23,25,30H,2,4-5,8-10,13,15,19-20H2,1H3,(H,32,33)/t21-,23-,25+/m0/s1
InChIKeyCRUNFNWPSSJCFB-UMXIMWEHSA-N
MW483.67 g/mol
LogP5.73
Rot. Bonds14

About 5-[3-[(2R)-2-[(3S,4S)-3-hydroxy-4-methyl-9-phenylnon-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid

5-[3-[(2R)-2-[(3S,4S)-3-hydroxy-4-methyl-9-phenylnon-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid (PubChem CID 118691890) has the molecular formula C28H37NO4S and a molecular weight of 483.67 g/mol. Its IUPAC name is 5-[3-[(2R)-2-[(3S,4S)-3-hydroxy-4-methyl-9-phenylnon-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(2R)-2-[(3S,4S)-3-hydroxy-4-methyl-9-phenylnon-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
PubChem CID118691890
Molecular FormulaC28H37NO4S
Molecular Weight483.67 g/mol
Exact Mass483.24
IUPAC Name5-[3-[(2R)-2-[(3S,4S)-3-hydroxy-4-methyl-9-phenylnon-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
SMILESC[C@@H](CCCCCc1ccccc1)[C@H](O)C=C[C@H]1CCC(=O)N1CCCc1ccc(C(=O)O)s1
InChIInChI=1S/C28H37NO4S/c1-21(9-4-2-5-10-22-11-6-3-7-12-22)25(30)17-14-23-15-19-27(31)29(23)20-8-13-24-16-18-26(34-24)28(32)33/h3,6-7,11-12,14,16-18,21,23,25,30H,2,4-5,8-10,13,15,19-20H2,1H3,(H,32,33)/t21-,23-,25+/m0/s1
InChIKeyCRUNFNWPSSJCFB-UMXIMWEHSA-N
XLogP5.73
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.67
LogP ≤ 55.73
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 5-[3-[(2R)-2-[(3S,4S)-3-hydroxy-4-methyl-9-phenylnon-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[(2R)-2-[(3S,4S)-3-hydroxy-4-methyl-9-phenylnon-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid (CID 118691890) is 5-[3-[(2R)-2-[(3S,4S)-3-hydroxy-4-methyl-9-phenylnon-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[(2R)-2-[(3S,4S)-3-hydroxy-4-methyl-9-phenylnon-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[(2R)-2-[(3S,4S)-3-hydroxy-4-methyl-9-phenylnon-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid is C[C@@H](CCCCCc1ccccc1)[C@H](O)C=C[C@H]1CCC(=O)N1CCCc1ccc(C(=O)O)s1.
What is the InChIKey of 5-[3-[(2R)-2-[(3S,4S)-3-hydroxy-4-methyl-9-phenylnon-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid?
The InChIKey is CRUNFNWPSSJCFB-UMXIMWEHSA-N. The full InChI is InChI=1S/C28H37NO4S/c1-21(9-4-2-5-10-22-11-6-3-7-12-22)25(30)17-14-23-15-19-27(31)29(23)20-8-13-24-16-18-26(34-24)28(32)33/h3,6-7,11-12,14,16-18,21,23,25,30H,2,4-5,8-10,13,15,19-20H2,1H3,(H,32,33)/t21-,23-,25+/m0/s1.
What are the key properties of 5-[3-[(2R)-2-[(3S,4S)-3-hydroxy-4-methyl-9-phenylnon-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid?
5-[3-[(2R)-2-[(3S,4S)-3-hydroxy-4-methyl-9-phenylnon-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid has a molecular weight of 483.67 g/mol, XLogP of 5.73, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(2R)-2-[(3S,4S)-3-hydroxy-4-methyl-9-phenylnon-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 118691890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).