5-[3-[(2R)-2-[(3S,4S)-3-hydroxy-4-methyl-8-phenyloct-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid

C27H35NO4S — CID 118691715

IUPAC5-[3-[(2R)-2-[(3S,4S)-3-hydroxy-4-methyl-8-phenyloct-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
SMILESC[C@@H](CCCCc1ccccc1)[C@H](O)C=C[C@H]1CCC(=O)N1CCCc1ccc(C(=O)O)s1
InChIInChI=1S/C27H35NO4S/c1-20(8-5-6-11-21-9-3-2-4-10-21)24(29)16-13-22-14-18-26(30)28(22)19-7-12-23-15-17-25(33-23)27(31)32/h2-4,9-10,13,15-17,20,22,24,29H,5-8,11-12,14,18-19H2,1H3,(H,31,32)/t20-,22-,24+/m0/s1
InChIKeyATRZOBDJGRNPEF-ODGPQVTHSA-N
MW469.65 g/mol
LogP5.34
Rot. Bonds13

About 5-[3-[(2R)-2-[(3S,4S)-3-hydroxy-4-methyl-8-phenyloct-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid

5-[3-[(2R)-2-[(3S,4S)-3-hydroxy-4-methyl-8-phenyloct-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid (PubChem CID 118691715) has the molecular formula C27H35NO4S and a molecular weight of 469.65 g/mol. Its IUPAC name is 5-[3-[(2R)-2-[(3S,4S)-3-hydroxy-4-methyl-8-phenyloct-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(2R)-2-[(3S,4S)-3-hydroxy-4-methyl-8-phenyloct-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
PubChem CID118691715
Molecular FormulaC27H35NO4S
Molecular Weight469.65 g/mol
Exact Mass469.23
IUPAC Name5-[3-[(2R)-2-[(3S,4S)-3-hydroxy-4-methyl-8-phenyloct-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
SMILESC[C@@H](CCCCc1ccccc1)[C@H](O)C=C[C@H]1CCC(=O)N1CCCc1ccc(C(=O)O)s1
InChIInChI=1S/C27H35NO4S/c1-20(8-5-6-11-21-9-3-2-4-10-21)24(29)16-13-22-14-18-26(30)28(22)19-7-12-23-15-17-25(33-23)27(31)32/h2-4,9-10,13,15-17,20,22,24,29H,5-8,11-12,14,18-19H2,1H3,(H,31,32)/t20-,22-,24+/m0/s1
InChIKeyATRZOBDJGRNPEF-ODGPQVTHSA-N
XLogP5.34
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.65
LogP ≤ 55.34
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-8-phenyloct-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-8-phenyloct-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid (CID 118691715) is 5-[3-[(2R)-2-[(3S,4S)-3-hydroxy-4-methyl-8-phenyloct-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-8-phenyloct-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-8-phenyloct-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid is C[C@@H](CCCCc1ccccc1)[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-8-phenyloct-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid?
The InChIKey is ATRZOBDJGRNPEF-ODGPQVTHSA-N. The full InChI is InChI=1S/C27H35NO4S/c1-20(8-5-6-11-21-9-3-2-4-10-21)24(29)16-13-22-14-18-26(30)28(22)19-7-12-23-15-17-25(33-23)27(31)32/h2-4,9-10,13,15-17,20,22,24,29H,5-8,11-12,14,18-19H2,1H3,(H,31,32)/t20-,22-,24+/m0/s1.
What are the key properties of 5-[3-[(2R)-2-[(3S,4S)-3-hydroxy-4-methyl-8-phenyloct-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid?
5-[3-[(2R)-2-[(3S,4S)-3-hydroxy-4-methyl-8-phenyloct-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid has a molecular weight of 469.65 g/mol, XLogP of 5.34, 13 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-8-phenyloct-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 118691715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).