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

C28H37F2NO5S — CID 122598110

IUPAC[5-[3-[(5S)-3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-9-phenylnonyl]-2-oxopyrrolidin-1-yl]propyl]thiophen-2-yl] hydrogen carbonate
SMILESC[C@@H](CCCCCc1ccccc1)[C@H](O)CC[C@H]1CC(F)(F)C(=O)N1CCCc1ccc(OC(=O)O)s1
InChIInChI=1S/C28H37F2NO5S/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/h3,6-7,11-12,15,17,20,22,24,32H,2,4-5,8-10,13-14,16,18-19H2,1H3,(H,34,35)/t20-,22-,24+/m0/s1
InChIKeySSIVUWCKNBRVPG-ODGPQVTHSA-N
MW537.67 g/mol
LogP6.55
Rot. Bonds15

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

[5-[3-[(5S)-3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-9-phenylnonyl]-2-oxopyrrolidin-1-yl]propyl]thiophen-2-yl] hydrogen carbonate (PubChem CID 122598110) has the molecular formula C28H37F2NO5S and a molecular weight of 537.67 g/mol. Its IUPAC name is [5-[3-[(5S)-3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-9-phenylnonyl]-2-oxopyrrolidin-1-yl]propyl]thiophen-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[5-[3-[(5S)-3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-9-phenylnonyl]-2-oxopyrrolidin-1-yl]propyl]thiophen-2-yl] hydrogen carbonate
PubChem CID122598110
Molecular FormulaC28H37F2NO5S
Molecular Weight537.67 g/mol
Exact Mass537.24
IUPAC Name[5-[3-[(5S)-3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-9-phenylnonyl]-2-oxopyrrolidin-1-yl]propyl]thiophen-2-yl] hydrogen carbonate
SMILESC[C@@H](CCCCCc1ccccc1)[C@H](O)CC[C@H]1CC(F)(F)C(=O)N1CCCc1ccc(OC(=O)O)s1
InChIInChI=1S/C28H37F2NO5S/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/h3,6-7,11-12,15,17,20,22,24,32H,2,4-5,8-10,13-14,16,18-19H2,1H3,(H,34,35)/t20-,22-,24+/m0/s1
InChIKeySSIVUWCKNBRVPG-ODGPQVTHSA-N
XLogP6.55
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.67
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[3-[(5S)-3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-9-phenylnonyl]-2-oxopyrrolidin-1-yl]propyl]thiophen-2-yl] hydrogen carbonate?
The IUPAC name of [5-[3-[(5S)-3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-9-phenylnonyl]-2-oxopyrrolidin-1-yl]propyl]thiophen-2-yl] hydrogen carbonate (CID 122598110) is [5-[3-[(5S)-3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-9-phenylnonyl]-2-oxopyrrolidin-1-yl]propyl]thiophen-2-yl] hydrogen carbonate.
What is the SMILES notation for [5-[3-[(5S)-3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-9-phenylnonyl]-2-oxopyrrolidin-1-yl]propyl]thiophen-2-yl] hydrogen carbonate?
The canonical SMILES for [5-[3-[(5S)-3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-9-phenylnonyl]-2-oxopyrrolidin-1-yl]propyl]thiophen-2-yl] hydrogen carbonate is C[C@@H](CCCCCc1ccccc1)[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,4S)-3-hydroxy-4-methyl-9-phenylnonyl]-2-oxopyrrolidin-1-yl]propyl]thiophen-2-yl] hydrogen carbonate?
The InChIKey is SSIVUWCKNBRVPG-ODGPQVTHSA-N. The full InChI is InChI=1S/C28H37F2NO5S/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/h3,6-7,11-12,15,17,20,22,24,32H,2,4-5,8-10,13-14,16,18-19H2,1H3,(H,34,35)/t20-,22-,24+/m0/s1.
What are the key properties of [5-[3-[(5S)-3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-9-phenylnonyl]-2-oxopyrrolidin-1-yl]propyl]thiophen-2-yl] hydrogen carbonate?
[5-[3-[(5S)-3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-9-phenylnonyl]-2-oxopyrrolidin-1-yl]propyl]thiophen-2-yl] hydrogen carbonate has a molecular weight of 537.67 g/mol, XLogP of 6.55, 15 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,4S)-3-hydroxy-4-methyl-9-phenylnonyl]-2-oxopyrrolidin-1-yl]propyl]thiophen-2-yl] hydrogen carbonate is sourced from PubChem (CID 122598110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).