2-[4-[2-[(2R)-2-[(3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoyloxy]ethyl 2-ethyl-2-methylbutanoate

C29H42FNO6S — CID 91200314

About 2-[4-[2-[(2R)-2-[(3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoyloxy]ethyl 2-ethyl-2-methylbutanoate

2-[4-[2-[(2R)-2-[(3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoyloxy]ethyl 2-ethyl-2-methylbutanoate (PubChem CID 91200314) has the molecular formula C29H42FNO6S and a molecular weight of 551.72 g/mol. Its IUPAC name is 2-[4-[2-[(2R)-2-[(3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoyloxy]ethyl 2-ethyl-2-methylbutanoate.

Molecular Properties

• Compound Name: 2-[4-[2-[(2R)-2-[(3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoyloxy]ethyl 2-ethyl-2-methylbutanoate
• PubChem CID: 91200314
• Molecular Formula: C29H42FNO6S
• Molecular Weight: 551.72 g/mol
• Exact Mass: 551.27
• IUPAC Name: 2-[4-[2-[(2R)-2-[(3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoyloxy]ethyl 2-ethyl-2-methylbutanoate
• SMILES: CCC(C)(CC)C(=O)OCCOC(=O)CCCSCCN1C(=O)CC[C@@H]1C=C[C@@H](O)Cc1ccc(F)cc1
• InChI: InChI=1S/C29H42FNO6S/c1-4-29(3,5-2)28(35)37-18-17-36-27(34)7-6-19-38-20-16-31-24(13-15-26(31)33)12-14-25(32)21-22-8-10-23(30)11-9-22/h8-12,14,24-25,32H,4-7,13,15-21H2,1-3H3/t24-,25+/m0/s1
• InChIKey: MYYCZBGTYLETAZ-LOSJGSFVSA-N
• XLogP: 4.70
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.72
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 2-[4-[2-[(2R)-2-[(3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoyloxy]ethyl 2-ethyl-2-methylbutanoate?

The IUPAC name of 2-[4-[2-[(2R)-2-[(3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoyloxy]ethyl 2-ethyl-2-methylbutanoate (CID 91200314) is 2-[4-[2-[(2R)-2-[(3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoyloxy]ethyl 2-ethyl-2-methylbutanoate.

What is the SMILES notation for 2-[4-[2-[(2R)-2-[(3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoyloxy]ethyl 2-ethyl-2-methylbutanoate?

The canonical SMILES for 2-[4-[2-[(2R)-2-[(3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoyloxy]ethyl 2-ethyl-2-methylbutanoate is CCC(C)(CC)C(=O)OCCOC(=O)CCCSCCN1C(=O)CC[C@@H]1C=C[C@@H](O)Cc1ccc(F)cc1.

What is the InChIKey of 2-[4-[2-[(2R)-2-[(3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoyloxy]ethyl 2-ethyl-2-methylbutanoate?

The InChIKey is MYYCZBGTYLETAZ-LOSJGSFVSA-N. The full InChI is InChI=1S/C29H42FNO6S/c1-4-29(3,5-2)28(35)37-18-17-36-27(34)7-6-19-38-20-16-31-24(13-15-26(31)33)12-14-25(32)21-22-8-10-23(30)11-9-22/h8-12,14,24-25,32H,4-7,13,15-21H2,1-3H3/t24-,25+/m0/s1.

What are the key properties of 2-[4-[2-[(2R)-2-[(3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoyloxy]ethyl 2-ethyl-2-methylbutanoate?

2-[4-[2-[(2R)-2-[(3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoyloxy]ethyl 2-ethyl-2-methylbutanoate has a molecular weight of 551.72 g/mol, XLogP of 4.70, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[(2R)-2-[(3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoyloxy]ethyl 2-ethyl-2-methylbutanoate is sourced from PubChem (CID 91200314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).