[5-[3-[(5S)-3,3-difluoro-5-[(3R,4R)-3-hydroxy-4-methyl-7-phenylheptyl]-2-oxopyrrolidin-1-yl]propyl]thiophen-2-yl] hydrogen carbonate

C26H33F2NO5S — CID 122598027

About [5-[3-[(5S)-3,3-difluoro-5-[(3R,4R)-3-hydroxy-4-methyl-7-phenylheptyl]-2-oxopyrrolidin-1-yl]propyl]thiophen-2-yl] hydrogen carbonate

[5-[3-[(5S)-3,3-difluoro-5-[(3R,4R)-3-hydroxy-4-methyl-7-phenylheptyl]-2-oxopyrrolidin-1-yl]propyl]thiophen-2-yl] hydrogen carbonate (PubChem CID 122598027) has the molecular formula C26H33F2NO5S and a molecular weight of 509.62 g/mol. Its IUPAC name is [5-[3-[(5S)-3,3-difluoro-5-[(3R,4R)-3-hydroxy-4-methyl-7-phenylheptyl]-2-oxopyrrolidin-1-yl]propyl]thiophen-2-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [5-[3-[(5S)-3,3-difluoro-5-[(3R,4R)-3-hydroxy-4-methyl-7-phenylheptyl]-2-oxopyrrolidin-1-yl]propyl]thiophen-2-yl] hydrogen carbonate
• PubChem CID: 122598027
• Molecular Formula: C26H33F2NO5S
• Molecular Weight: 509.62 g/mol
• Exact Mass: 509.20
• IUPAC Name: [5-[3-[(5S)-3,3-difluoro-5-[(3R,4R)-3-hydroxy-4-methyl-7-phenylheptyl]-2-oxopyrrolidin-1-yl]propyl]thiophen-2-yl] hydrogen carbonate
• SMILES: C[C@H](CCCc1ccccc1)[C@H](O)CC[C@H]1CC(F)(F)C(=O)N1CCCc1ccc(OC(=O)O)s1
• InChI: InChI=1S/C26H33F2NO5S/c1-18(7-5-10-19-8-3-2-4-9-19)22(30)14-12-20-17-26(27,28)24(31)29(20)16-6-11-21-13-15-23(35-21)34-25(32)33/h2-4,8-9,13,15,18,20,22,30H,5-7,10-12,14,16-17H2,1H3,(H,32,33)/t18-,20+,22-/m1/s1
• InChIKey: VNMWKHTZFXCPGT-KAGYGMCKSA-N
• XLogP: 5.77
• TPSA: 87.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.62
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [5-[3-[(5S)-3,3-difluoro-5-[(3R,4R)-3-hydroxy-4-methyl-7-phenylheptyl]-2-oxopyrrolidin-1-yl]propyl]thiophen-2-yl] hydrogen carbonate?

The IUPAC name of [5-[3-[(5S)-3,3-difluoro-5-[(3R,4R)-3-hydroxy-4-methyl-7-phenylheptyl]-2-oxopyrrolidin-1-yl]propyl]thiophen-2-yl] hydrogen carbonate (CID 122598027) is [5-[3-[(5S)-3,3-difluoro-5-[(3R,4R)-3-hydroxy-4-methyl-7-phenylheptyl]-2-oxopyrrolidin-1-yl]propyl]thiophen-2-yl] hydrogen carbonate.

What is the SMILES notation for [5-[3-[(5S)-3,3-difluoro-5-[(3R,4R)-3-hydroxy-4-methyl-7-phenylheptyl]-2-oxopyrrolidin-1-yl]propyl]thiophen-2-yl] hydrogen carbonate?

The canonical SMILES for [5-[3-[(5S)-3,3-difluoro-5-[(3R,4R)-3-hydroxy-4-methyl-7-phenylheptyl]-2-oxopyrrolidin-1-yl]propyl]thiophen-2-yl] hydrogen carbonate is C[C@H](CCCc1ccccc1)[C@H](O)CC[C@H]1CC(F)(F)C(=O)N1CCCc1ccc(OC(=O)O)s1.

What is the InChIKey of [5-[3-[(5S)-3,3-difluoro-5-[(3R,4R)-3-hydroxy-4-methyl-7-phenylheptyl]-2-oxopyrrolidin-1-yl]propyl]thiophen-2-yl] hydrogen carbonate?

The InChIKey is VNMWKHTZFXCPGT-KAGYGMCKSA-N. The full InChI is InChI=1S/C26H33F2NO5S/c1-18(7-5-10-19-8-3-2-4-9-19)22(30)14-12-20-17-26(27,28)24(31)29(20)16-6-11-21-13-15-23(35-21)34-25(32)33/h2-4,8-9,13,15,18,20,22,30H,5-7,10-12,14,16-17H2,1H3,(H,32,33)/t18-,20+,22-/m1/s1.

What are the key properties of [5-[3-[(5S)-3,3-difluoro-5-[(3R,4R)-3-hydroxy-4-methyl-7-phenylheptyl]-2-oxopyrrolidin-1-yl]propyl]thiophen-2-yl] hydrogen carbonate?

[5-[3-[(5S)-3,3-difluoro-5-[(3R,4R)-3-hydroxy-4-methyl-7-phenylheptyl]-2-oxopyrrolidin-1-yl]propyl]thiophen-2-yl] hydrogen carbonate has a molecular weight of 509.62 g/mol, XLogP of 5.77, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[3-[(5S)-3,3-difluoro-5-[(3R,4R)-3-hydroxy-4-methyl-7-phenylheptyl]-2-oxopyrrolidin-1-yl]propyl]thiophen-2-yl] hydrogen carbonate is sourced from PubChem (CID 122598027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).