6-[3-(2-tert-butyl-3,3-dimethylbutyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanamide

C20H36N2O3S — CID 20793760

IUPAC6-[3-(2-tert-butyl-3,3-dimethylbutyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanamide
SMILESCC(C)(C)C(CSC1CC(=O)N(CCCCCC(N)=O)C1=O)C(C)(C)C
InChIInChI=1S/C20H36N2O3S/c1-19(2,3)15(20(4,5)6)13-26-14-12-17(24)22(18(14)25)11-9-7-8-10-16(21)23/h14-15H,7-13H2,1-6H3,(H2,21,23)
InChIKeyQGNGUHJBFXAMNC-UHFFFAOYSA-N
MW384.59 g/mol
LogP3.60
Rot. Bonds9

About 6-[3-(2-tert-butyl-3,3-dimethylbutyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanamide

6-[3-(2-tert-butyl-3,3-dimethylbutyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanamide (PubChem CID 20793760) has the molecular formula C20H36N2O3S and a molecular weight of 384.59 g/mol. Its IUPAC name is 6-[3-(2-tert-butyl-3,3-dimethylbutyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanamide.

Molecular Properties

Compound Name6-[3-(2-tert-butyl-3,3-dimethylbutyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanamide
PubChem CID20793760
Molecular FormulaC20H36N2O3S
Molecular Weight384.59 g/mol
Exact Mass384.24
IUPAC Name6-[3-(2-tert-butyl-3,3-dimethylbutyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanamide
SMILESCC(C)(C)C(CSC1CC(=O)N(CCCCCC(N)=O)C1=O)C(C)(C)C
InChIInChI=1S/C20H36N2O3S/c1-19(2,3)15(20(4,5)6)13-26-14-12-17(24)22(18(14)25)11-9-7-8-10-16(21)23/h14-15H,7-13H2,1-6H3,(H2,21,23)
InChIKeyQGNGUHJBFXAMNC-UHFFFAOYSA-N
XLogP3.60
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.59
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2-tert-butyl-3,3-dimethylbutyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanamide?
The IUPAC name of 6-[3-(2-tert-butyl-3,3-dimethylbutyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanamide (CID 20793760) is 6-[3-(2-tert-butyl-3,3-dimethylbutyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanamide.
What is the SMILES notation for 6-[3-(2-tert-butyl-3,3-dimethylbutyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanamide?
The canonical SMILES for 6-[3-(2-tert-butyl-3,3-dimethylbutyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanamide is CC(C)(C)C(CSC1CC(=O)N(CCCCCC(N)=O)C1=O)C(C)(C)C.
What is the InChIKey of 6-[3-(2-tert-butyl-3,3-dimethylbutyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanamide?
The InChIKey is QGNGUHJBFXAMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N2O3S/c1-19(2,3)15(20(4,5)6)13-26-14-12-17(24)22(18(14)25)11-9-7-8-10-16(21)23/h14-15H,7-13H2,1-6H3,(H2,21,23).
What are the key properties of 6-[3-(2-tert-butyl-3,3-dimethylbutyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanamide?
6-[3-(2-tert-butyl-3,3-dimethylbutyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanamide has a molecular weight of 384.59 g/mol, XLogP of 3.60, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(2-tert-butyl-3,3-dimethylbutyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanamide is sourced from PubChem (CID 20793760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).