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

C28H39NO4S — CID 118691896

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

5-[3-[2-[(3R,4S)-3-hydroxy-4-methyl-9-phenylnonyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid (PubChem CID 118691896) has the molecular formula C28H39NO4S and a molecular weight of 485.69 g/mol. Its IUPAC name is 5-[3-[2-[(3R,4S)-3-hydroxy-4-methyl-9-phenylnonyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[3-[2-[(3R,4S)-3-hydroxy-4-methyl-9-phenylnonyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
• PubChem CID: 118691896
• Molecular Formula: C28H39NO4S
• Molecular Weight: 485.69 g/mol
• Exact Mass: 485.26
• IUPAC Name: 5-[3-[2-[(3R,4S)-3-hydroxy-4-methyl-9-phenylnonyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
• SMILES: C[C@@H](CCCCCc1ccccc1)[C@H](O)CCC1CCC(=O)N1CCCc1ccc(C(=O)O)s1
• InChI: InChI=1S/C28H39NO4S/c1-21(9-4-2-5-10-22-11-6-3-7-12-22)25(30)17-14-23-15-19-27(31)29(23)20-8-13-24-16-18-26(34-24)28(32)33/h3,6-7,11-12,16,18,21,23,25,30H,2,4-5,8-10,13-15,17,19-20H2,1H3,(H,32,33)/t21-,23?,25+/m0/s1
• InChIKey: QBQXUPCTRXTTAW-KVCNQYIISA-N
• XLogP: 5.95
• TPSA: 77.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.69
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-[(3R,4S)-3-hydroxy-4-methyl-9-phenylnonyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid?

The IUPAC name of 5-[3-[2-[(3R,4S)-3-hydroxy-4-methyl-9-phenylnonyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid (CID 118691896) is 5-[3-[2-[(3R,4S)-3-hydroxy-4-methyl-9-phenylnonyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid.

What is the SMILES notation for 5-[3-[2-[(3R,4S)-3-hydroxy-4-methyl-9-phenylnonyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid?

The canonical SMILES for 5-[3-[2-[(3R,4S)-3-hydroxy-4-methyl-9-phenylnonyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid is C[C@@H](CCCCCc1ccccc1)[C@H](O)CCC1CCC(=O)N1CCCc1ccc(C(=O)O)s1.

What is the InChIKey of 5-[3-[2-[(3R,4S)-3-hydroxy-4-methyl-9-phenylnonyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid?

The InChIKey is QBQXUPCTRXTTAW-KVCNQYIISA-N. The full InChI is InChI=1S/C28H39NO4S/c1-21(9-4-2-5-10-22-11-6-3-7-12-22)25(30)17-14-23-15-19-27(31)29(23)20-8-13-24-16-18-26(34-24)28(32)33/h3,6-7,11-12,16,18,21,23,25,30H,2,4-5,8-10,13-15,17,19-20H2,1H3,(H,32,33)/t21-,23?,25+/m0/s1.

What are the key properties of 5-[3-[2-[(3R,4S)-3-hydroxy-4-methyl-9-phenylnonyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid?

5-[3-[2-[(3R,4S)-3-hydroxy-4-methyl-9-phenylnonyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid has a molecular weight of 485.69 g/mol, XLogP of 5.95, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[2-[(3R,4S)-3-hydroxy-4-methyl-9-phenylnonyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 118691896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).