N-[5-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]pentan-2-yl]-N-methyl-2-phenylacetamide

C26H38N2O3S — CID 70052597

About N-[5-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]pentan-2-yl]-N-methyl-2-phenylacetamide

N-[5-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]pentan-2-yl]-N-methyl-2-phenylacetamide (PubChem CID 70052597) has the molecular formula C26H38N2O3S and a molecular weight of 458.67 g/mol. Its IUPAC name is N-[5-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]pentan-2-yl]-N-methyl-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[5-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]pentan-2-yl]-N-methyl-2-phenylacetamide
• PubChem CID: 70052597
• Molecular Formula: C26H38N2O3S
• Molecular Weight: 458.67 g/mol
• Exact Mass: 458.26
• IUPAC Name: N-[5-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]pentan-2-yl]-N-methyl-2-phenylacetamide
• SMILES: CCCCC(NCCCC(C)N(C)C(=O)Cc1ccccc1)C(=O)CSCc1ccco1
• InChI: InChI=1S/C26H38N2O3S/c1-4-5-15-24(25(29)20-32-19-23-14-10-17-31-23)27-16-9-11-21(2)28(3)26(30)18-22-12-7-6-8-13-22/h6-8,10,12-14,17,21,24,27H,4-5,9,11,15-16,18-20H2,1-3H3
• InChIKey: XHTLQINDSRYQJP-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 62.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.67
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]pentan-2-yl]-N-methyl-2-phenylacetamide?

The IUPAC name of N-[5-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]pentan-2-yl]-N-methyl-2-phenylacetamide (CID 70052597) is N-[5-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]pentan-2-yl]-N-methyl-2-phenylacetamide.

What is the SMILES notation for N-[5-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]pentan-2-yl]-N-methyl-2-phenylacetamide?

The canonical SMILES for N-[5-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]pentan-2-yl]-N-methyl-2-phenylacetamide is CCCCC(NCCCC(C)N(C)C(=O)Cc1ccccc1)C(=O)CSCc1ccco1.

What is the InChIKey of N-[5-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]pentan-2-yl]-N-methyl-2-phenylacetamide?

The InChIKey is XHTLQINDSRYQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O3S/c1-4-5-15-24(25(29)20-32-19-23-14-10-17-31-23)27-16-9-11-21(2)28(3)26(30)18-22-12-7-6-8-13-22/h6-8,10,12-14,17,21,24,27H,4-5,9,11,15-16,18-20H2,1-3H3.

What are the key properties of N-[5-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]pentan-2-yl]-N-methyl-2-phenylacetamide?

N-[5-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]pentan-2-yl]-N-methyl-2-phenylacetamide has a molecular weight of 458.67 g/mol, XLogP of 5.10, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]pentan-2-yl]-N-methyl-2-phenylacetamide is sourced from PubChem (CID 70052597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).