3-(3-hydroxy-4-methylpentyl)sulfanyl-1-[(4-propanoylcyclohexyl)methyl]pyrrolidine-2,5-dione

C20H33NO4S — CID 176995251

IUPAC3-(3-hydroxy-4-methylpentyl)sulfanyl-1-[(4-propanoylcyclohexyl)methyl]pyrrolidine-2,5-dione
SMILESCCC(=O)C1CCC(CN2C(=O)CC(SCCC(O)C(C)C)C2=O)CC1
InChIInChI=1S/C20H33NO4S/c1-4-16(22)15-7-5-14(6-8-15)12-21-19(24)11-18(20(21)25)26-10-9-17(23)13(2)3/h13-15,17-18,23H,4-12H2,1-3H3
InChIKeyFFSIIZHLPTWPHC-UHFFFAOYSA-N
MW383.55 g/mol
LogP3.04
Rot. Bonds9

About 3-(3-hydroxy-4-methylpentyl)sulfanyl-1-[(4-propanoylcyclohexyl)methyl]pyrrolidine-2,5-dione

3-(3-hydroxy-4-methylpentyl)sulfanyl-1-[(4-propanoylcyclohexyl)methyl]pyrrolidine-2,5-dione (PubChem CID 176995251) has the molecular formula C20H33NO4S and a molecular weight of 383.55 g/mol. Its IUPAC name is 3-(3-hydroxy-4-methylpentyl)sulfanyl-1-[(4-propanoylcyclohexyl)methyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(3-hydroxy-4-methylpentyl)sulfanyl-1-[(4-propanoylcyclohexyl)methyl]pyrrolidine-2,5-dione
PubChem CID176995251
Molecular FormulaC20H33NO4S
Molecular Weight383.55 g/mol
Exact Mass383.21
IUPAC Name3-(3-hydroxy-4-methylpentyl)sulfanyl-1-[(4-propanoylcyclohexyl)methyl]pyrrolidine-2,5-dione
SMILESCCC(=O)C1CCC(CN2C(=O)CC(SCCC(O)C(C)C)C2=O)CC1
InChIInChI=1S/C20H33NO4S/c1-4-16(22)15-7-5-14(6-8-15)12-21-19(24)11-18(20(21)25)26-10-9-17(23)13(2)3/h13-15,17-18,23H,4-12H2,1-3H3
InChIKeyFFSIIZHLPTWPHC-UHFFFAOYSA-N
XLogP3.04
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.55
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxy-4-methylpentyl)sulfanyl-1-[(4-propanoylcyclohexyl)methyl]pyrrolidine-2,5-dione?
The IUPAC name of 3-(3-hydroxy-4-methylpentyl)sulfanyl-1-[(4-propanoylcyclohexyl)methyl]pyrrolidine-2,5-dione (CID 176995251) is 3-(3-hydroxy-4-methylpentyl)sulfanyl-1-[(4-propanoylcyclohexyl)methyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 3-(3-hydroxy-4-methylpentyl)sulfanyl-1-[(4-propanoylcyclohexyl)methyl]pyrrolidine-2,5-dione?
The canonical SMILES for 3-(3-hydroxy-4-methylpentyl)sulfanyl-1-[(4-propanoylcyclohexyl)methyl]pyrrolidine-2,5-dione is CCC(=O)C1CCC(CN2C(=O)CC(SCCC(O)C(C)C)C2=O)CC1.
What is the InChIKey of 3-(3-hydroxy-4-methylpentyl)sulfanyl-1-[(4-propanoylcyclohexyl)methyl]pyrrolidine-2,5-dione?
The InChIKey is FFSIIZHLPTWPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO4S/c1-4-16(22)15-7-5-14(6-8-15)12-21-19(24)11-18(20(21)25)26-10-9-17(23)13(2)3/h13-15,17-18,23H,4-12H2,1-3H3.
What are the key properties of 3-(3-hydroxy-4-methylpentyl)sulfanyl-1-[(4-propanoylcyclohexyl)methyl]pyrrolidine-2,5-dione?
3-(3-hydroxy-4-methylpentyl)sulfanyl-1-[(4-propanoylcyclohexyl)methyl]pyrrolidine-2,5-dione has a molecular weight of 383.55 g/mol, XLogP of 3.04, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxy-4-methylpentyl)sulfanyl-1-[(4-propanoylcyclohexyl)methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 176995251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).