4-[(6-ethyl-2,6-dimethyl-5-oxooctan-2-yl)disulfanyl]-N-(3-ethyl-3-methylpentyl)butanamide

C24H47NO2S2 — CID 118423529

IUPAC4-[(6-ethyl-2,6-dimethyl-5-oxooctan-2-yl)disulfanyl]-N-(3-ethyl-3-methylpentyl)butanamide
SMILESCCC(C)(CC)CCNC(=O)CCCSSC(C)(C)CCC(=O)C(C)(CC)CC
InChIInChI=1S/C24H47NO2S2/c1-9-23(7,10-2)17-18-25-21(27)14-13-19-28-29-22(5,6)16-15-20(26)24(8,11-3)12-4/h9-19H2,1-8H3,(H,25,27)
InChIKeyMEVUGUJLIFWYHL-UHFFFAOYSA-N
MW445.78 g/mol
LogP7.43
Rot. Bonds17

About 4-[(6-ethyl-2,6-dimethyl-5-oxooctan-2-yl)disulfanyl]-N-(3-ethyl-3-methylpentyl)butanamide

4-[(6-ethyl-2,6-dimethyl-5-oxooctan-2-yl)disulfanyl]-N-(3-ethyl-3-methylpentyl)butanamide (PubChem CID 118423529) has the molecular formula C24H47NO2S2 and a molecular weight of 445.78 g/mol. Its IUPAC name is 4-[(6-ethyl-2,6-dimethyl-5-oxooctan-2-yl)disulfanyl]-N-(3-ethyl-3-methylpentyl)butanamide.

Molecular Properties

Compound Name4-[(6-ethyl-2,6-dimethyl-5-oxooctan-2-yl)disulfanyl]-N-(3-ethyl-3-methylpentyl)butanamide
PubChem CID118423529
Molecular FormulaC24H47NO2S2
Molecular Weight445.78 g/mol
Exact Mass445.30
IUPAC Name4-[(6-ethyl-2,6-dimethyl-5-oxooctan-2-yl)disulfanyl]-N-(3-ethyl-3-methylpentyl)butanamide
SMILESCCC(C)(CC)CCNC(=O)CCCSSC(C)(C)CCC(=O)C(C)(CC)CC
InChIInChI=1S/C24H47NO2S2/c1-9-23(7,10-2)17-18-25-21(27)14-13-19-28-29-22(5,6)16-15-20(26)24(8,11-3)12-4/h9-19H2,1-8H3,(H,25,27)
InChIKeyMEVUGUJLIFWYHL-UHFFFAOYSA-N
XLogP7.43
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.78
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-ethyl-2,6-dimethyl-5-oxooctan-2-yl)disulfanyl]-N-(3-ethyl-3-methylpentyl)butanamide?
The IUPAC name of 4-[(6-ethyl-2,6-dimethyl-5-oxooctan-2-yl)disulfanyl]-N-(3-ethyl-3-methylpentyl)butanamide (CID 118423529) is 4-[(6-ethyl-2,6-dimethyl-5-oxooctan-2-yl)disulfanyl]-N-(3-ethyl-3-methylpentyl)butanamide.
What is the SMILES notation for 4-[(6-ethyl-2,6-dimethyl-5-oxooctan-2-yl)disulfanyl]-N-(3-ethyl-3-methylpentyl)butanamide?
The canonical SMILES for 4-[(6-ethyl-2,6-dimethyl-5-oxooctan-2-yl)disulfanyl]-N-(3-ethyl-3-methylpentyl)butanamide is CCC(C)(CC)CCNC(=O)CCCSSC(C)(C)CCC(=O)C(C)(CC)CC.
What is the InChIKey of 4-[(6-ethyl-2,6-dimethyl-5-oxooctan-2-yl)disulfanyl]-N-(3-ethyl-3-methylpentyl)butanamide?
The InChIKey is MEVUGUJLIFWYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H47NO2S2/c1-9-23(7,10-2)17-18-25-21(27)14-13-19-28-29-22(5,6)16-15-20(26)24(8,11-3)12-4/h9-19H2,1-8H3,(H,25,27).
What are the key properties of 4-[(6-ethyl-2,6-dimethyl-5-oxooctan-2-yl)disulfanyl]-N-(3-ethyl-3-methylpentyl)butanamide?
4-[(6-ethyl-2,6-dimethyl-5-oxooctan-2-yl)disulfanyl]-N-(3-ethyl-3-methylpentyl)butanamide has a molecular weight of 445.78 g/mol, XLogP of 7.43, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-ethyl-2,6-dimethyl-5-oxooctan-2-yl)disulfanyl]-N-(3-ethyl-3-methylpentyl)butanamide is sourced from PubChem (CID 118423529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).