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

C28H51NO7S — CID 167408524

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

N-[1,3-bis(4-methyl-3-oxopentoxy)-2-[(4-methyl-3-oxopentoxy)methyl]propan-2-yl]-N-methyl-2-propan-2-ylsulfanylacetamide (PubChem CID 167408524) has the molecular formula C28H51NO7S and a molecular weight of 545.78 g/mol. Its IUPAC name is N-[1,3-bis(4-methyl-3-oxopentoxy)-2-[(4-methyl-3-oxopentoxy)methyl]propan-2-yl]-N-methyl-2-propan-2-ylsulfanylacetamide.

Molecular Properties

• Compound Name: N-[1,3-bis(4-methyl-3-oxopentoxy)-2-[(4-methyl-3-oxopentoxy)methyl]propan-2-yl]-N-methyl-2-propan-2-ylsulfanylacetamide
• PubChem CID: 167408524
• Molecular Formula: C28H51NO7S
• Molecular Weight: 545.78 g/mol
• Exact Mass: 545.34
• IUPAC Name: N-[1,3-bis(4-methyl-3-oxopentoxy)-2-[(4-methyl-3-oxopentoxy)methyl]propan-2-yl]-N-methyl-2-propan-2-ylsulfanylacetamide
• SMILES: CC(C)SCC(=O)N(C)C(COCCC(=O)C(C)C)(COCCC(=O)C(C)C)COCCC(=O)C(C)C
• InChI: InChI=1S/C28H51NO7S/c1-20(2)24(30)10-13-34-17-28(18-35-14-11-25(31)21(3)4,19-36-15-12-26(32)22(5)6)29(9)27(33)16-37-23(7)8/h20-23H,10-19H2,1-9H3
• InChIKey: JBEDGTFTVCDDIQ-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 99.21 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.78
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

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]-N-methyl-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]-N-methyl-2-propan-2-ylsulfanylacetamide (CID 167408524) is N-[1,3-bis(4-methyl-3-oxopentoxy)-2-[(4-methyl-3-oxopentoxy)methyl]propan-2-yl]-N-methyl-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]-N-methyl-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]-N-methyl-2-propan-2-ylsulfanylacetamide is CC(C)SCC(=O)N(C)C(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]-N-methyl-2-propan-2-ylsulfanylacetamide?

The InChIKey is JBEDGTFTVCDDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H51NO7S/c1-20(2)24(30)10-13-34-17-28(18-35-14-11-25(31)21(3)4,19-36-15-12-26(32)22(5)6)29(9)27(33)16-37-23(7)8/h20-23H,10-19H2,1-9H3.

What are the key properties of N-[1,3-bis(4-methyl-3-oxopentoxy)-2-[(4-methyl-3-oxopentoxy)methyl]propan-2-yl]-N-methyl-2-propan-2-ylsulfanylacetamide?

N-[1,3-bis(4-methyl-3-oxopentoxy)-2-[(4-methyl-3-oxopentoxy)methyl]propan-2-yl]-N-methyl-2-propan-2-ylsulfanylacetamide has a molecular weight of 545.78 g/mol, XLogP of 4.22, 22 rotatable bonds, 0 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]-N-methyl-2-propan-2-ylsulfanylacetamide is sourced from PubChem (CID 167408524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).