methyl 5-[3-[(5R)-3-ethyl-3-fluoro-5-[(E,3R,4S)-3-hydroxy-4-methyl-6-phenylhex-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate

C28H36FNO4S — CID 129208056

About methyl 5-[3-[(5R)-3-ethyl-3-fluoro-5-[(E,3R,4S)-3-hydroxy-4-methyl-6-phenylhex-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate

methyl 5-[3-[(5R)-3-ethyl-3-fluoro-5-[(E,3R,4S)-3-hydroxy-4-methyl-6-phenylhex-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate (PubChem CID 129208056) has the molecular formula C28H36FNO4S and a molecular weight of 501.66 g/mol. Its IUPAC name is methyl 5-[3-[(5R)-3-ethyl-3-fluoro-5-[(E,3R,4S)-3-hydroxy-4-methyl-6-phenylhex-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[3-[(5R)-3-ethyl-3-fluoro-5-[(E,3R,4S)-3-hydroxy-4-methyl-6-phenylhex-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
• PubChem CID: 129208056
• Molecular Formula: C28H36FNO4S
• Molecular Weight: 501.66 g/mol
• Exact Mass: 501.23
• IUPAC Name: methyl 5-[3-[(5R)-3-ethyl-3-fluoro-5-[(E,3R,4S)-3-hydroxy-4-methyl-6-phenylhex-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
• SMILES: CCC1(F)C[C@H](/C=C/[C@H](O)[C@@H](C)CCc2ccccc2)N(CCCc2ccc(C(=O)OC)s2)C1=O
• InChI: InChI=1S/C28H36FNO4S/c1-4-28(29)19-22(14-16-24(31)20(2)12-13-21-9-6-5-7-10-21)30(27(28)33)18-8-11-23-15-17-25(35-23)26(32)34-3/h5-7,9-10,14-17,20,22,24,31H,4,8,11-13,18-19H2,1-3H3/b16-14+/t20-,22-,24-,28?/m0/s1
• InChIKey: NFEKQZNQCZMNDO-OOWKDINMSA-N
• XLogP: 5.37
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.66
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[(5R)-3-ethyl-3-fluoro-5-[(E,3R,4S)-3-hydroxy-4-methyl-6-phenylhex-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate?

The IUPAC name of methyl 5-[3-[(5R)-3-ethyl-3-fluoro-5-[(E,3R,4S)-3-hydroxy-4-methyl-6-phenylhex-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate (CID 129208056) is methyl 5-[3-[(5R)-3-ethyl-3-fluoro-5-[(E,3R,4S)-3-hydroxy-4-methyl-6-phenylhex-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate.

What is the SMILES notation for methyl 5-[3-[(5R)-3-ethyl-3-fluoro-5-[(E,3R,4S)-3-hydroxy-4-methyl-6-phenylhex-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate?

The canonical SMILES for methyl 5-[3-[(5R)-3-ethyl-3-fluoro-5-[(E,3R,4S)-3-hydroxy-4-methyl-6-phenylhex-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate is CCC1(F)C[C@H](/C=C/[C@H](O)[C@@H](C)CCc2ccccc2)N(CCCc2ccc(C(=O)OC)s2)C1=O.

What is the InChIKey of methyl 5-[3-[(5R)-3-ethyl-3-fluoro-5-[(E,3R,4S)-3-hydroxy-4-methyl-6-phenylhex-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate?

The InChIKey is NFEKQZNQCZMNDO-OOWKDINMSA-N. The full InChI is InChI=1S/C28H36FNO4S/c1-4-28(29)19-22(14-16-24(31)20(2)12-13-21-9-6-5-7-10-21)30(27(28)33)18-8-11-23-15-17-25(35-23)26(32)34-3/h5-7,9-10,14-17,20,22,24,31H,4,8,11-13,18-19H2,1-3H3/b16-14+/t20-,22-,24-,28?/m0/s1.

What are the key properties of methyl 5-[3-[(5R)-3-ethyl-3-fluoro-5-[(E,3R,4S)-3-hydroxy-4-methyl-6-phenylhex-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate?

methyl 5-[3-[(5R)-3-ethyl-3-fluoro-5-[(E,3R,4S)-3-hydroxy-4-methyl-6-phenylhex-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate has a molecular weight of 501.66 g/mol, XLogP of 5.37, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[3-[(5R)-3-ethyl-3-fluoro-5-[(E,3R,4S)-3-hydroxy-4-methyl-6-phenylhex-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 129208056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).