6-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-(5-methyl-7-oxooctyl)hexanamide

C21H36N2O4S — CID 58520729

IUPAC6-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-(5-methyl-7-oxooctyl)hexanamide
SMILESCCSC1CC(=O)N(CCCCCC(=O)NCCCCC(C)CC(C)=O)C1=O
InChIInChI=1S/C21H36N2O4S/c1-4-28-18-15-20(26)23(21(18)27)13-9-5-6-11-19(25)22-12-8-7-10-16(2)14-17(3)24/h16,18H,4-15H2,1-3H3,(H,22,25)
InChIKeyCRHGRYQPXRYYQM-UHFFFAOYSA-N
MW412.60 g/mol
LogP3.33
Rot. Bonds15

About 6-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-(5-methyl-7-oxooctyl)hexanamide

6-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-(5-methyl-7-oxooctyl)hexanamide (PubChem CID 58520729) has the molecular formula C21H36N2O4S and a molecular weight of 412.60 g/mol. Its IUPAC name is 6-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-(5-methyl-7-oxooctyl)hexanamide.

Molecular Properties

Compound Name6-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-(5-methyl-7-oxooctyl)hexanamide
PubChem CID58520729
Molecular FormulaC21H36N2O4S
Molecular Weight412.60 g/mol
Exact Mass412.24
IUPAC Name6-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-(5-methyl-7-oxooctyl)hexanamide
SMILESCCSC1CC(=O)N(CCCCCC(=O)NCCCCC(C)CC(C)=O)C1=O
InChIInChI=1S/C21H36N2O4S/c1-4-28-18-15-20(26)23(21(18)27)13-9-5-6-11-19(25)22-12-8-7-10-16(2)14-17(3)24/h16,18H,4-15H2,1-3H3,(H,22,25)
InChIKeyCRHGRYQPXRYYQM-UHFFFAOYSA-N
XLogP3.33
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.60
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-(5-methyl-7-oxooctyl)hexanamide?
The IUPAC name of 6-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-(5-methyl-7-oxooctyl)hexanamide (CID 58520729) is 6-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-(5-methyl-7-oxooctyl)hexanamide.
What is the SMILES notation for 6-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-(5-methyl-7-oxooctyl)hexanamide?
The canonical SMILES for 6-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-(5-methyl-7-oxooctyl)hexanamide is CCSC1CC(=O)N(CCCCCC(=O)NCCCCC(C)CC(C)=O)C1=O.
What is the InChIKey of 6-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-(5-methyl-7-oxooctyl)hexanamide?
The InChIKey is CRHGRYQPXRYYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N2O4S/c1-4-28-18-15-20(26)23(21(18)27)13-9-5-6-11-19(25)22-12-8-7-10-16(2)14-17(3)24/h16,18H,4-15H2,1-3H3,(H,22,25).
What are the key properties of 6-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-(5-methyl-7-oxooctyl)hexanamide?
6-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-(5-methyl-7-oxooctyl)hexanamide has a molecular weight of 412.60 g/mol, XLogP of 3.33, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-(5-methyl-7-oxooctyl)hexanamide is sourced from PubChem (CID 58520729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).