5,5-dimethyl-N-(2-methyl-1-sulfanylpropan-2-yl)-4-oxo-3-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxyhexanamide

C25H47NO5S — CID 89227428

IUPAC5,5-dimethyl-N-(2-methyl-1-sulfanylpropan-2-yl)-4-oxo-3-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxyhexanamide
SMILESCC(OC(C)(C)C)C(=O)C(C)(C)C(C)(C)OC(CC(=O)NC(C)(C)CS)C(=O)C(C)(C)C
InChIInChI=1S/C25H47NO5S/c1-16(30-22(5,6)7)19(28)24(10,11)25(12,13)31-17(20(29)21(2,3)4)14-18(27)26-23(8,9)15-32/h16-17,32H,14-15H2,1-13H3,(H,26,27)
InChIKeyGKHVHNJCNPBQPV-UHFFFAOYSA-N
MW473.72 g/mol
LogP4.78
Rot. Bonds11

About 5,5-dimethyl-N-(2-methyl-1-sulfanylpropan-2-yl)-4-oxo-3-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxyhexanamide

5,5-dimethyl-N-(2-methyl-1-sulfanylpropan-2-yl)-4-oxo-3-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxyhexanamide (PubChem CID 89227428) has the molecular formula C25H47NO5S and a molecular weight of 473.72 g/mol. Its IUPAC name is 5,5-dimethyl-N-(2-methyl-1-sulfanylpropan-2-yl)-4-oxo-3-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxyhexanamide.

Molecular Properties

Compound Name5,5-dimethyl-N-(2-methyl-1-sulfanylpropan-2-yl)-4-oxo-3-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxyhexanamide
PubChem CID89227428
Molecular FormulaC25H47NO5S
Molecular Weight473.72 g/mol
Exact Mass473.32
IUPAC Name5,5-dimethyl-N-(2-methyl-1-sulfanylpropan-2-yl)-4-oxo-3-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxyhexanamide
SMILESCC(OC(C)(C)C)C(=O)C(C)(C)C(C)(C)OC(CC(=O)NC(C)(C)CS)C(=O)C(C)(C)C
InChIInChI=1S/C25H47NO5S/c1-16(30-22(5,6)7)19(28)24(10,11)25(12,13)31-17(20(29)21(2,3)4)14-18(27)26-23(8,9)15-32/h16-17,32H,14-15H2,1-13H3,(H,26,27)
InChIKeyGKHVHNJCNPBQPV-UHFFFAOYSA-N
XLogP4.78
TPSA81.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.72
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 5,5-dimethyl-N-(2-methyl-1-sulfanylpropan-2-yl)-4-oxo-3-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxyhexanamide with MolForge

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Related Compounds

5,5-dimethyl-4-oxo-3-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxyhexanoic acid
CID 88883791
5-(4,4-dimethyl-3-oxopentan-2-yl)oxy-4,4,5-trimethyl-2-[(2-methylpropan-2-yl)oxy]hexan-3-one
CID 123158009
5-(6,6-dimethyl-5-oxohept-1-en-4-yl)oxy-4,4,5-trimethyl-2-[(2-methylpropan-2-yl)oxy]hexan-3-one
CID 89166063
2,2-dimethyl-4-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxynon-8-en-3-one
CID 89185633
2-[[9,9-dimethyl-8-oxo-7-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxydecanoyl]amino]benzenesulfonic acid
CID 89185610
phenyl 2-[[9,9-dimethyl-8-oxo-3-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxydecanoyl]amino]benzenesulfonate
CID 89185642
3-(3-aminobutanoylamino)-3-methylbutanoic acid
CID 64684104
3-hydroxy-N-(2-methylbutan-2-yl)butanamide
CID 87908743
3-methyl-N-(2,4,4-trimethylpentan-2-yl)butanamide
CID 17381763
5,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]-4-oxo-N-(2-sulfanylethyl)hexanamide
CID 130466649
3-[(4-amino-3-ethoxybutanoyl)amino]-3-methylbutanoic acid
CID 114227468
[2-oxo-2-(3-oxobutan-2-yloxy)ethyl] 2-[(2-methylpropan-2-yl)oxy]propanoate
CID 158535072

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-N-(2-methyl-1-sulfanylpropan-2-yl)-4-oxo-3-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxyhexanamide?
The IUPAC name of 5,5-dimethyl-N-(2-methyl-1-sulfanylpropan-2-yl)-4-oxo-3-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxyhexanamide (CID 89227428) is 5,5-dimethyl-N-(2-methyl-1-sulfanylpropan-2-yl)-4-oxo-3-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxyhexanamide.
What is the SMILES notation for 5,5-dimethyl-N-(2-methyl-1-sulfanylpropan-2-yl)-4-oxo-3-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxyhexanamide?
The canonical SMILES for 5,5-dimethyl-N-(2-methyl-1-sulfanylpropan-2-yl)-4-oxo-3-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxyhexanamide is CC(OC(C)(C)C)C(=O)C(C)(C)C(C)(C)OC(CC(=O)NC(C)(C)CS)C(=O)C(C)(C)C.
What is the InChIKey of 5,5-dimethyl-N-(2-methyl-1-sulfanylpropan-2-yl)-4-oxo-3-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxyhexanamide?
The InChIKey is GKHVHNJCNPBQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H47NO5S/c1-16(30-22(5,6)7)19(28)24(10,11)25(12,13)31-17(20(29)21(2,3)4)14-18(27)26-23(8,9)15-32/h16-17,32H,14-15H2,1-13H3,(H,26,27).
What are the key properties of 5,5-dimethyl-N-(2-methyl-1-sulfanylpropan-2-yl)-4-oxo-3-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxyhexanamide?
5,5-dimethyl-N-(2-methyl-1-sulfanylpropan-2-yl)-4-oxo-3-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxyhexanamide has a molecular weight of 473.72 g/mol, XLogP of 4.78, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-N-(2-methyl-1-sulfanylpropan-2-yl)-4-oxo-3-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxyhexanamide is sourced from PubChem (CID 89227428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).