2-(4-methyl-3-oxopentyl)sulfanyl-N,N'-di(propan-2-yl)butanediamide

C16H30N2O3S — CID 167448082

IUPAC2-(4-methyl-3-oxopentyl)sulfanyl-N,N'-di(propan-2-yl)butanediamide
SMILESCC(C)NC(=O)CC(SCCC(=O)C(C)C)C(=O)NC(C)C
InChIInChI=1S/C16H30N2O3S/c1-10(2)13(19)7-8-22-14(16(21)18-12(5)6)9-15(20)17-11(3)4/h10-12,14H,7-9H2,1-6H3,(H,17,20)(H,18,21)
InChIKeyWZMQWXQCUCGAST-UHFFFAOYSA-N
MW330.49 g/mol
LogP2.14
Rot. Bonds10

About 2-(4-methyl-3-oxopentyl)sulfanyl-N,N'-di(propan-2-yl)butanediamide

2-(4-methyl-3-oxopentyl)sulfanyl-N,N'-di(propan-2-yl)butanediamide (PubChem CID 167448082) has the molecular formula C16H30N2O3S and a molecular weight of 330.49 g/mol. Its IUPAC name is 2-(4-methyl-3-oxopentyl)sulfanyl-N,N'-di(propan-2-yl)butanediamide.

Molecular Properties

Compound Name2-(4-methyl-3-oxopentyl)sulfanyl-N,N'-di(propan-2-yl)butanediamide
PubChem CID167448082
Molecular FormulaC16H30N2O3S
Molecular Weight330.49 g/mol
Exact Mass330.20
IUPAC Name2-(4-methyl-3-oxopentyl)sulfanyl-N,N'-di(propan-2-yl)butanediamide
SMILESCC(C)NC(=O)CC(SCCC(=O)C(C)C)C(=O)NC(C)C
InChIInChI=1S/C16H30N2O3S/c1-10(2)13(19)7-8-22-14(16(21)18-12(5)6)9-15(20)17-11(3)4/h10-12,14H,7-9H2,1-6H3,(H,17,20)(H,18,21)
InChIKeyWZMQWXQCUCGAST-UHFFFAOYSA-N
XLogP2.14
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.49
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N'-ethyl-2-(4-methyl-3-oxopentyl)sulfanyl-N-propan-2-ylbutanediamide
CID 178008010
2-(2-amino-3-oxobutyl)sulfanyl-N,N'-di(propan-2-yl)butanediamide;ethane
CID 167447987
8-methyl-4,7-dioxo-N-propan-2-ylnonanamide
CID 157173964
4-methyl-3-oxo-N-propan-2-ylpentanamide
CID 59848448
3-methyl-2-[3-oxo-3-(propan-2-ylamino)propyl]sulfanylbutanoic acid
CID 105353844
N,N'-bis[2-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)oxyethyl]-2-(4-methyl-3-oxopentyl)sulfanylbutanediamide;methanamine
CID 176953189
3,3-difluoro-N-propan-2-ylpropanamide
CID 177328037
3,4-dimethyl-N-propan-2-ylpentanamide
CID 153056975
2,5-dimethylhexan-3-one;bis((E)-2,5-dimethylhex-3-ene);2-methyl-N-propan-2-ylpropanamide
CID 159236036
2-methylheptan-3-one;hydrate
CID 176897102
N,N'-di(propan-2-yl)decanediamide
CID 58997511
4-methyl-1-[2-(methylamino)ethyldisulfanyl]pentan-3-one
CID 162735305

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-3-oxopentyl)sulfanyl-N,N'-di(propan-2-yl)butanediamide?
The IUPAC name of 2-(4-methyl-3-oxopentyl)sulfanyl-N,N'-di(propan-2-yl)butanediamide (CID 167448082) is 2-(4-methyl-3-oxopentyl)sulfanyl-N,N'-di(propan-2-yl)butanediamide.
What is the SMILES notation for 2-(4-methyl-3-oxopentyl)sulfanyl-N,N'-di(propan-2-yl)butanediamide?
The canonical SMILES for 2-(4-methyl-3-oxopentyl)sulfanyl-N,N'-di(propan-2-yl)butanediamide is CC(C)NC(=O)CC(SCCC(=O)C(C)C)C(=O)NC(C)C.
What is the InChIKey of 2-(4-methyl-3-oxopentyl)sulfanyl-N,N'-di(propan-2-yl)butanediamide?
The InChIKey is WZMQWXQCUCGAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O3S/c1-10(2)13(19)7-8-22-14(16(21)18-12(5)6)9-15(20)17-11(3)4/h10-12,14H,7-9H2,1-6H3,(H,17,20)(H,18,21).
What are the key properties of 2-(4-methyl-3-oxopentyl)sulfanyl-N,N'-di(propan-2-yl)butanediamide?
2-(4-methyl-3-oxopentyl)sulfanyl-N,N'-di(propan-2-yl)butanediamide has a molecular weight of 330.49 g/mol, XLogP of 2.14, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-3-oxopentyl)sulfanyl-N,N'-di(propan-2-yl)butanediamide is sourced from PubChem (CID 167448082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).