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

C28H35F2NO4S — CID 118160012

IUPAC5-[3-[(5R)-3,3-difluoro-5-[(3S,4S)-3-hydroxy-4-methyl-9-phenylnon-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
SMILESC[C@@H](CCCCCc1ccccc1)[C@H](O)C=C[C@H]1CC(F)(F)C(=O)N1CCCc1ccc(C(=O)O)s1
InChIInChI=1S/C28H35F2NO4S/c1-20(9-4-2-5-10-21-11-6-3-7-12-21)24(32)16-14-22-19-28(29,30)27(35)31(22)18-8-13-23-15-17-25(36-23)26(33)34/h3,6-7,11-12,14-17,20,22,24,32H,2,4-5,8-10,13,18-19H2,1H3,(H,33,34)/t20-,22-,24+/m0/s1
InChIKeyAGGYHZMNJSBHQQ-ODGPQVTHSA-N
MW519.65 g/mol
LogP5.97
Rot. Bonds14

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

5-[3-[(5R)-3,3-difluoro-5-[(3S,4S)-3-hydroxy-4-methyl-9-phenylnon-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid (PubChem CID 118160012) has the molecular formula C28H35F2NO4S and a molecular weight of 519.65 g/mol. Its IUPAC name is 5-[3-[(5R)-3,3-difluoro-5-[(3S,4S)-3-hydroxy-4-methyl-9-phenylnon-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(5R)-3,3-difluoro-5-[(3S,4S)-3-hydroxy-4-methyl-9-phenylnon-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
PubChem CID118160012
Molecular FormulaC28H35F2NO4S
Molecular Weight519.65 g/mol
Exact Mass519.23
IUPAC Name5-[3-[(5R)-3,3-difluoro-5-[(3S,4S)-3-hydroxy-4-methyl-9-phenylnon-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
SMILESC[C@@H](CCCCCc1ccccc1)[C@H](O)C=C[C@H]1CC(F)(F)C(=O)N1CCCc1ccc(C(=O)O)s1
InChIInChI=1S/C28H35F2NO4S/c1-20(9-4-2-5-10-21-11-6-3-7-12-21)24(32)16-14-22-19-28(29,30)27(35)31(22)18-8-13-23-15-17-25(36-23)26(33)34/h3,6-7,11-12,14-17,20,22,24,32H,2,4-5,8-10,13,18-19H2,1H3,(H,33,34)/t20-,22-,24+/m0/s1
InChIKeyAGGYHZMNJSBHQQ-ODGPQVTHSA-N
XLogP5.97
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.65
LogP ≤ 55.97
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-[(5R)-3,3-difluoro-5-[(3S,4S)-3-hydroxy-4-methyl-9-phenylnon-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[(5R)-3,3-difluoro-5-[(3S,4S)-3-hydroxy-4-methyl-9-phenylnon-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid (CID 118160012) is 5-[3-[(5R)-3,3-difluoro-5-[(3S,4S)-3-hydroxy-4-methyl-9-phenylnon-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[(5R)-3,3-difluoro-5-[(3S,4S)-3-hydroxy-4-methyl-9-phenylnon-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[(5R)-3,3-difluoro-5-[(3S,4S)-3-hydroxy-4-methyl-9-phenylnon-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid is C[C@@H](CCCCCc1ccccc1)[C@H](O)C=C[C@H]1CC(F)(F)C(=O)N1CCCc1ccc(C(=O)O)s1.
What is the InChIKey of 5-[3-[(5R)-3,3-difluoro-5-[(3S,4S)-3-hydroxy-4-methyl-9-phenylnon-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid?
The InChIKey is AGGYHZMNJSBHQQ-ODGPQVTHSA-N. The full InChI is InChI=1S/C28H35F2NO4S/c1-20(9-4-2-5-10-21-11-6-3-7-12-21)24(32)16-14-22-19-28(29,30)27(35)31(22)18-8-13-23-15-17-25(36-23)26(33)34/h3,6-7,11-12,14-17,20,22,24,32H,2,4-5,8-10,13,18-19H2,1H3,(H,33,34)/t20-,22-,24+/m0/s1.
What are the key properties of 5-[3-[(5R)-3,3-difluoro-5-[(3S,4S)-3-hydroxy-4-methyl-9-phenylnon-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid?
5-[3-[(5R)-3,3-difluoro-5-[(3S,4S)-3-hydroxy-4-methyl-9-phenylnon-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid has a molecular weight of 519.65 g/mol, XLogP of 5.97, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(5R)-3,3-difluoro-5-[(3S,4S)-3-hydroxy-4-methyl-9-phenylnon-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 118160012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).