2-(4,4-dimethyl-3-oxopentyl)sulfanyl-N'-(3-oxobutyl)butanediamide

C15H26N2O4S — CID 87103475

IUPAC2-(4,4-dimethyl-3-oxopentyl)sulfanyl-N'-(3-oxobutyl)butanediamide
SMILESCC(=O)CCNC(=O)CC(SCCC(=O)C(C)(C)C)C(N)=O
InChIInChI=1S/C15H26N2O4S/c1-10(18)5-7-17-13(20)9-11(14(16)21)22-8-6-12(19)15(2,3)4/h11H,5-9H2,1-4H3,(H2,16,21)(H,17,20)
InChIKeyFWYPBOSTFLFJFR-UHFFFAOYSA-N
MW330.45 g/mol
LogP1.06
Rot. Bonds10

About 2-(4,4-dimethyl-3-oxopentyl)sulfanyl-N'-(3-oxobutyl)butanediamide

2-(4,4-dimethyl-3-oxopentyl)sulfanyl-N'-(3-oxobutyl)butanediamide (PubChem CID 87103475) has the molecular formula C15H26N2O4S and a molecular weight of 330.45 g/mol. Its IUPAC name is 2-(4,4-dimethyl-3-oxopentyl)sulfanyl-N'-(3-oxobutyl)butanediamide.

Molecular Properties

Compound Name2-(4,4-dimethyl-3-oxopentyl)sulfanyl-N'-(3-oxobutyl)butanediamide
PubChem CID87103475
Molecular FormulaC15H26N2O4S
Molecular Weight330.45 g/mol
Exact Mass330.16
IUPAC Name2-(4,4-dimethyl-3-oxopentyl)sulfanyl-N'-(3-oxobutyl)butanediamide
SMILESCC(=O)CCNC(=O)CC(SCCC(=O)C(C)(C)C)C(N)=O
InChIInChI=1S/C15H26N2O4S/c1-10(18)5-7-17-13(20)9-11(14(16)21)22-8-6-12(19)15(2,3)4/h11H,5-9H2,1-4H3,(H2,16,21)(H,17,20)
InChIKeyFWYPBOSTFLFJFR-UHFFFAOYSA-N
XLogP1.06
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethyl-3-oxopentyl)sulfanyl-N'-(3-oxobutyl)butanediamide?
The IUPAC name of 2-(4,4-dimethyl-3-oxopentyl)sulfanyl-N'-(3-oxobutyl)butanediamide (CID 87103475) is 2-(4,4-dimethyl-3-oxopentyl)sulfanyl-N'-(3-oxobutyl)butanediamide.
What is the SMILES notation for 2-(4,4-dimethyl-3-oxopentyl)sulfanyl-N'-(3-oxobutyl)butanediamide?
The canonical SMILES for 2-(4,4-dimethyl-3-oxopentyl)sulfanyl-N'-(3-oxobutyl)butanediamide is CC(=O)CCNC(=O)CC(SCCC(=O)C(C)(C)C)C(N)=O.
What is the InChIKey of 2-(4,4-dimethyl-3-oxopentyl)sulfanyl-N'-(3-oxobutyl)butanediamide?
The InChIKey is FWYPBOSTFLFJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O4S/c1-10(18)5-7-17-13(20)9-11(14(16)21)22-8-6-12(19)15(2,3)4/h11H,5-9H2,1-4H3,(H2,16,21)(H,17,20).
What are the key properties of 2-(4,4-dimethyl-3-oxopentyl)sulfanyl-N'-(3-oxobutyl)butanediamide?
2-(4,4-dimethyl-3-oxopentyl)sulfanyl-N'-(3-oxobutyl)butanediamide has a molecular weight of 330.45 g/mol, XLogP of 1.06, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethyl-3-oxopentyl)sulfanyl-N'-(3-oxobutyl)butanediamide is sourced from PubChem (CID 87103475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).