N-[1,3-bis(4-methyl-3-oxopentoxy)-2-[(4-methyl-3-oxopentoxy)methyl]propan-2-yl]-2-propan-2-ylsulfanylacetamide

C27H49NO7S — CID 167408697

IUPACN-[1,3-bis(4-methyl-3-oxopentoxy)-2-[(4-methyl-3-oxopentoxy)methyl]propan-2-yl]-2-propan-2-ylsulfanylacetamide
SMILESCC(C)SCC(=O)NC(COCCC(=O)C(C)C)(COCCC(=O)C(C)C)COCCC(=O)C(C)C
InChIInChI=1S/C27H49NO7S/c1-19(2)23(29)9-12-33-16-27(28-26(32)15-36-22(7)8,17-34-13-10-24(30)20(3)4)18-35-14-11-25(31)21(5)6/h19-22H,9-18H2,1-8H3,(H,28,32)
InChIKeyZPQHIRXUCGMYFN-UHFFFAOYSA-N
MW531.76 g/mol
LogP3.88
Rot. Bonds22

About N-[1,3-bis(4-methyl-3-oxopentoxy)-2-[(4-methyl-3-oxopentoxy)methyl]propan-2-yl]-2-propan-2-ylsulfanylacetamide

N-[1,3-bis(4-methyl-3-oxopentoxy)-2-[(4-methyl-3-oxopentoxy)methyl]propan-2-yl]-2-propan-2-ylsulfanylacetamide (PubChem CID 167408697) has the molecular formula C27H49NO7S and a molecular weight of 531.76 g/mol. Its IUPAC name is N-[1,3-bis(4-methyl-3-oxopentoxy)-2-[(4-methyl-3-oxopentoxy)methyl]propan-2-yl]-2-propan-2-ylsulfanylacetamide.

Molecular Properties

Compound NameN-[1,3-bis(4-methyl-3-oxopentoxy)-2-[(4-methyl-3-oxopentoxy)methyl]propan-2-yl]-2-propan-2-ylsulfanylacetamide
PubChem CID167408697
Molecular FormulaC27H49NO7S
Molecular Weight531.76 g/mol
Exact Mass531.32
IUPAC NameN-[1,3-bis(4-methyl-3-oxopentoxy)-2-[(4-methyl-3-oxopentoxy)methyl]propan-2-yl]-2-propan-2-ylsulfanylacetamide
SMILESCC(C)SCC(=O)NC(COCCC(=O)C(C)C)(COCCC(=O)C(C)C)COCCC(=O)C(C)C
InChIInChI=1S/C27H49NO7S/c1-19(2)23(29)9-12-33-16-27(28-26(32)15-36-22(7)8,17-34-13-10-24(30)20(3)4)18-35-14-11-25(31)21(5)6/h19-22H,9-18H2,1-8H3,(H,28,32)
InChIKeyZPQHIRXUCGMYFN-UHFFFAOYSA-N
XLogP3.88
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.76
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[1,3-bis(4-methyl-3-oxopentoxy)-2-[(4-methyl-3-oxopentoxy)methyl]propan-2-yl]-N-methyl-2-propan-2-ylsulfanylacetamide
CID 167408524
N-[1-(4-methyl-3-oxopentoxy)-2-(3-oxobutoxymethyl)-3-(3-oxopentoxy)propan-2-yl]propanamide
CID 178008588
N-[1,3-bis(4-methyl-3-oxopentoxy)-2-[(4-methyl-3-oxopentoxy)methyl]propan-2-yl]-3-methyl-3-(2-methyl-2-propan-2-yloxypropoxy)butanamide;methanol
CID 171557290
ethane;4-methyl-1-[2-(methylamino)-3-(3-oxobutoxy)-2-(3-oxobutoxymethyl)propoxy]pentan-3-one
CID 177178068
N-[2-(4-methyl-3-oxopentoxy)ethyl]-2-methylsulfanylacetamide
CID 121480756
N-[1,3-bis(4-methyl-3-oxopentoxy)-2-[(4-methyl-3-oxopentoxy)methyl]propan-2-yl]-4-[4-(2-methylpropanoyl)phenyl]benzamide;molecular hydrogen
CID 171557195
4-methyl-1-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]pentan-3-one
CID 135299160
1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-methylpentan-3-one
CID 176767842
1-[2-(4,4-dimethylpentoxy)ethoxy]-4-methylpentan-3-one
CID 152997750
4-methyl-1-[2-(2-propoxyethoxy)ethoxy]pentan-3-one
CID 140823499
1-[2-(tert-butylamino)-2-[(4-methyl-3-oxopentoxy)methyl]-3-propoxypropoxy]-4,4-dimethylpentan-3-one
CID 163268696
N-[2-(4-methyl-3-oxopentoxy)ethyl]-1-(2-propan-2-ylsulfanylethoxy)methanesulfonamide
CID 176734990

Frequently Asked Questions

What is the IUPAC name of N-[1,3-bis(4-methyl-3-oxopentoxy)-2-[(4-methyl-3-oxopentoxy)methyl]propan-2-yl]-2-propan-2-ylsulfanylacetamide?
The IUPAC name of N-[1,3-bis(4-methyl-3-oxopentoxy)-2-[(4-methyl-3-oxopentoxy)methyl]propan-2-yl]-2-propan-2-ylsulfanylacetamide (CID 167408697) is N-[1,3-bis(4-methyl-3-oxopentoxy)-2-[(4-methyl-3-oxopentoxy)methyl]propan-2-yl]-2-propan-2-ylsulfanylacetamide.
What is the SMILES notation for N-[1,3-bis(4-methyl-3-oxopentoxy)-2-[(4-methyl-3-oxopentoxy)methyl]propan-2-yl]-2-propan-2-ylsulfanylacetamide?
The canonical SMILES for N-[1,3-bis(4-methyl-3-oxopentoxy)-2-[(4-methyl-3-oxopentoxy)methyl]propan-2-yl]-2-propan-2-ylsulfanylacetamide is CC(C)SCC(=O)NC(COCCC(=O)C(C)C)(COCCC(=O)C(C)C)COCCC(=O)C(C)C.
What is the InChIKey of N-[1,3-bis(4-methyl-3-oxopentoxy)-2-[(4-methyl-3-oxopentoxy)methyl]propan-2-yl]-2-propan-2-ylsulfanylacetamide?
The InChIKey is ZPQHIRXUCGMYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H49NO7S/c1-19(2)23(29)9-12-33-16-27(28-26(32)15-36-22(7)8,17-34-13-10-24(30)20(3)4)18-35-14-11-25(31)21(5)6/h19-22H,9-18H2,1-8H3,(H,28,32).
What are the key properties of N-[1,3-bis(4-methyl-3-oxopentoxy)-2-[(4-methyl-3-oxopentoxy)methyl]propan-2-yl]-2-propan-2-ylsulfanylacetamide?
N-[1,3-bis(4-methyl-3-oxopentoxy)-2-[(4-methyl-3-oxopentoxy)methyl]propan-2-yl]-2-propan-2-ylsulfanylacetamide has a molecular weight of 531.76 g/mol, XLogP of 3.88, 22 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,3-bis(4-methyl-3-oxopentoxy)-2-[(4-methyl-3-oxopentoxy)methyl]propan-2-yl]-2-propan-2-ylsulfanylacetamide is sourced from PubChem (CID 167408697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).