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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).