N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methylpentan-2-yl]-2-(2-methylphenoxy)acetamide

C27H40N2O4S — CID 70090348

About N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methylpentan-2-yl]-2-(2-methylphenoxy)acetamide

N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methylpentan-2-yl]-2-(2-methylphenoxy)acetamide (PubChem CID 70090348) has the molecular formula C27H40N2O4S and a molecular weight of 488.69 g/mol. Its IUPAC name is N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methylpentan-2-yl]-2-(2-methylphenoxy)acetamide.

Molecular Properties

• Compound Name: N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methylpentan-2-yl]-2-(2-methylphenoxy)acetamide
• PubChem CID: 70090348
• Molecular Formula: C27H40N2O4S
• Molecular Weight: 488.69 g/mol
• Exact Mass: 488.27
• IUPAC Name: N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methylpentan-2-yl]-2-(2-methylphenoxy)acetamide
• SMILES: CCCCC(NCC(CC(C)C)NC(=O)COc1ccccc1C)C(=O)CSCc1ccco1
• InChI: InChI=1S/C27H40N2O4S/c1-5-6-12-24(25(30)19-34-18-23-11-9-14-32-23)28-16-22(15-20(2)3)29-27(31)17-33-26-13-8-7-10-21(26)4/h7-11,13-14,20,22,24,28H,5-6,12,15-19H2,1-4H3,(H,29,31)
• InChIKey: FIXSOXTYBDTRDD-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 80.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.69
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methylpentan-2-yl]-2-(2-methylphenoxy)acetamide?

The IUPAC name of N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methylpentan-2-yl]-2-(2-methylphenoxy)acetamide (CID 70090348) is N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methylpentan-2-yl]-2-(2-methylphenoxy)acetamide.

What is the SMILES notation for N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methylpentan-2-yl]-2-(2-methylphenoxy)acetamide?

The canonical SMILES for N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methylpentan-2-yl]-2-(2-methylphenoxy)acetamide is CCCCC(NCC(CC(C)C)NC(=O)COc1ccccc1C)C(=O)CSCc1ccco1.

What is the InChIKey of N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methylpentan-2-yl]-2-(2-methylphenoxy)acetamide?

The InChIKey is FIXSOXTYBDTRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2O4S/c1-5-6-12-24(25(30)19-34-18-23-11-9-14-32-23)28-16-22(15-20(2)3)29-27(31)17-33-26-13-8-7-10-21(26)4/h7-11,13-14,20,22,24,28H,5-6,12,15-19H2,1-4H3,(H,29,31).

What are the key properties of N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methylpentan-2-yl]-2-(2-methylphenoxy)acetamide?

N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methylpentan-2-yl]-2-(2-methylphenoxy)acetamide has a molecular weight of 488.69 g/mol, XLogP of 5.15, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methylpentan-2-yl]-2-(2-methylphenoxy)acetamide is sourced from PubChem (CID 70090348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).