5-[4,6-dioxo-2-phenyl-5-(2-phenylethylsulfanyl)oxan-2-yl]pentanamide

C24H27NO4S — CID 54120185

IUPAC5-[4,6-dioxo-2-phenyl-5-(2-phenylethylsulfanyl)oxan-2-yl]pentanamide
SMILESNC(=O)CCCCC1(c2ccccc2)CC(=O)C(SCCc2ccccc2)C(=O)O1
InChIInChI=1S/C24H27NO4S/c25-21(27)13-7-8-15-24(19-11-5-2-6-12-19)17-20(26)22(23(28)29-24)30-16-14-18-9-3-1-4-10-18/h1-6,9-12,22H,7-8,13-17H2,(H2,25,27)
InChIKeyNNDAUEZKYMUEKL-UHFFFAOYSA-N
MW425.55 g/mol
LogP3.79
Rot. Bonds10

About 5-[4,6-dioxo-2-phenyl-5-(2-phenylethylsulfanyl)oxan-2-yl]pentanamide

5-[4,6-dioxo-2-phenyl-5-(2-phenylethylsulfanyl)oxan-2-yl]pentanamide (PubChem CID 54120185) has the molecular formula C24H27NO4S and a molecular weight of 425.55 g/mol. Its IUPAC name is 5-[4,6-dioxo-2-phenyl-5-(2-phenylethylsulfanyl)oxan-2-yl]pentanamide.

Molecular Properties

Compound Name5-[4,6-dioxo-2-phenyl-5-(2-phenylethylsulfanyl)oxan-2-yl]pentanamide
PubChem CID54120185
Molecular FormulaC24H27NO4S
Molecular Weight425.55 g/mol
Exact Mass425.17
IUPAC Name5-[4,6-dioxo-2-phenyl-5-(2-phenylethylsulfanyl)oxan-2-yl]pentanamide
SMILESNC(=O)CCCCC1(c2ccccc2)CC(=O)C(SCCc2ccccc2)C(=O)O1
InChIInChI=1S/C24H27NO4S/c25-21(27)13-7-8-15-24(19-11-5-2-6-12-19)17-20(26)22(23(28)29-24)30-16-14-18-9-3-1-4-10-18/h1-6,9-12,22H,7-8,13-17H2,(H2,25,27)
InChIKeyNNDAUEZKYMUEKL-UHFFFAOYSA-N
XLogP3.79
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4,6-dioxo-2-phenyl-5-(2-phenylethylsulfanyl)oxan-2-yl]pentanamide?
The IUPAC name of 5-[4,6-dioxo-2-phenyl-5-(2-phenylethylsulfanyl)oxan-2-yl]pentanamide (CID 54120185) is 5-[4,6-dioxo-2-phenyl-5-(2-phenylethylsulfanyl)oxan-2-yl]pentanamide.
What is the SMILES notation for 5-[4,6-dioxo-2-phenyl-5-(2-phenylethylsulfanyl)oxan-2-yl]pentanamide?
The canonical SMILES for 5-[4,6-dioxo-2-phenyl-5-(2-phenylethylsulfanyl)oxan-2-yl]pentanamide is NC(=O)CCCCC1(c2ccccc2)CC(=O)C(SCCc2ccccc2)C(=O)O1.
What is the InChIKey of 5-[4,6-dioxo-2-phenyl-5-(2-phenylethylsulfanyl)oxan-2-yl]pentanamide?
The InChIKey is NNDAUEZKYMUEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO4S/c25-21(27)13-7-8-15-24(19-11-5-2-6-12-19)17-20(26)22(23(28)29-24)30-16-14-18-9-3-1-4-10-18/h1-6,9-12,22H,7-8,13-17H2,(H2,25,27).
What are the key properties of 5-[4,6-dioxo-2-phenyl-5-(2-phenylethylsulfanyl)oxan-2-yl]pentanamide?
5-[4,6-dioxo-2-phenyl-5-(2-phenylethylsulfanyl)oxan-2-yl]pentanamide has a molecular weight of 425.55 g/mol, XLogP of 3.79, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4,6-dioxo-2-phenyl-5-(2-phenylethylsulfanyl)oxan-2-yl]pentanamide is sourced from PubChem (CID 54120185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).