[5-[3-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-9-phenylnon-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophen-2-yl] hydrogen carbonate

C28H35F2NO5S — CID 122598015

About [5-[3-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-9-phenylnon-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophen-2-yl] hydrogen carbonate

[5-[3-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-9-phenylnon-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophen-2-yl] hydrogen carbonate (PubChem CID 122598015) has the molecular formula C28H35F2NO5S and a molecular weight of 535.65 g/mol. Its IUPAC name is [5-[3-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-9-phenylnon-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophen-2-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [5-[3-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-9-phenylnon-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophen-2-yl] hydrogen carbonate
• PubChem CID: 122598015
• Molecular Formula: C28H35F2NO5S
• Molecular Weight: 535.65 g/mol
• Exact Mass: 535.22
• IUPAC Name: [5-[3-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-9-phenylnon-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophen-2-yl] hydrogen carbonate
• SMILES: C[C@@H](CCCCCc1ccccc1)[C@H](O)/C=C/[C@H]1CC(F)(F)C(=O)N1CCCc1ccc(OC(=O)O)s1
• InChI: InChI=1S/C28H35F2NO5S/c1-20(9-4-2-5-10-21-11-6-3-7-12-21)24(32)16-14-22-19-28(29,30)26(33)31(22)18-8-13-23-15-17-25(37-23)36-27(34)35/h3,6-7,11-12,14-17,20,22,24,32H,2,4-5,8-10,13,18-19H2,1H3,(H,34,35)/b16-14+/t20-,22-,24+/m0/s1
• InChIKey: XKXQNSZWWJWFAJ-WWTZYMIRSA-N
• XLogP: 6.33
• TPSA: 87.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.65
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[3-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-9-phenylnon-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophen-2-yl] hydrogen carbonate?

The IUPAC name of [5-[3-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-9-phenylnon-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophen-2-yl] hydrogen carbonate (CID 122598015) is [5-[3-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-9-phenylnon-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophen-2-yl] hydrogen carbonate.

What is the SMILES notation for [5-[3-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-9-phenylnon-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophen-2-yl] hydrogen carbonate?

The canonical SMILES for [5-[3-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-9-phenylnon-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophen-2-yl] hydrogen carbonate is C[C@@H](CCCCCc1ccccc1)[C@H](O)/C=C/[C@H]1CC(F)(F)C(=O)N1CCCc1ccc(OC(=O)O)s1.

What is the InChIKey of [5-[3-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-9-phenylnon-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophen-2-yl] hydrogen carbonate?

The InChIKey is XKXQNSZWWJWFAJ-WWTZYMIRSA-N. The full InChI is InChI=1S/C28H35F2NO5S/c1-20(9-4-2-5-10-21-11-6-3-7-12-21)24(32)16-14-22-19-28(29,30)26(33)31(22)18-8-13-23-15-17-25(37-23)36-27(34)35/h3,6-7,11-12,14-17,20,22,24,32H,2,4-5,8-10,13,18-19H2,1H3,(H,34,35)/b16-14+/t20-,22-,24+/m0/s1.

What are the key properties of [5-[3-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-9-phenylnon-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophen-2-yl] hydrogen carbonate?

[5-[3-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-9-phenylnon-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophen-2-yl] hydrogen carbonate has a molecular weight of 535.65 g/mol, XLogP of 6.33, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[3-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-9-phenylnon-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophen-2-yl] hydrogen carbonate is sourced from PubChem (CID 122598015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).