2-[butan-2-yl-(2-phenylmethoxyacetyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide

C28H33FN2O3S — CID 3313838

About 2-[butan-2-yl-(2-phenylmethoxyacetyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide

2-[butan-2-yl-(2-phenylmethoxyacetyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide (PubChem CID 3313838) has the molecular formula C28H33FN2O3S and a molecular weight of 496.65 g/mol. Its IUPAC name is 2-[butan-2-yl-(2-phenylmethoxyacetyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[butan-2-yl-(2-phenylmethoxyacetyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
• PubChem CID: 3313838
• Molecular Formula: C28H33FN2O3S
• Molecular Weight: 496.65 g/mol
• Exact Mass: 496.22
• IUPAC Name: 2-[butan-2-yl-(2-phenylmethoxyacetyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
• SMILES: CCC(C)N(CC(=O)N(Cc1ccc(F)cc1)Cc1sccc1C)C(=O)COCc1ccccc1
• InChI: InChI=1S/C28H33FN2O3S/c1-4-22(3)31(28(33)20-34-19-24-8-6-5-7-9-24)18-27(32)30(17-26-21(2)14-15-35-26)16-23-10-12-25(29)13-11-23/h5-15,22H,4,16-20H2,1-3H3
• InChIKey: QAFCWQYLBZASSZ-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.65
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl-(2-phenylmethoxyacetyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

The IUPAC name of 2-[butan-2-yl-(2-phenylmethoxyacetyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide (CID 3313838) is 2-[butan-2-yl-(2-phenylmethoxyacetyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

What is the SMILES notation for 2-[butan-2-yl-(2-phenylmethoxyacetyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

The canonical SMILES for 2-[butan-2-yl-(2-phenylmethoxyacetyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide is CCC(C)N(CC(=O)N(Cc1ccc(F)cc1)Cc1sccc1C)C(=O)COCc1ccccc1.

What is the InChIKey of 2-[butan-2-yl-(2-phenylmethoxyacetyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

The InChIKey is QAFCWQYLBZASSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN2O3S/c1-4-22(3)31(28(33)20-34-19-24-8-6-5-7-9-24)18-27(32)30(17-26-21(2)14-15-35-26)16-23-10-12-25(29)13-11-23/h5-15,22H,4,16-20H2,1-3H3.

What are the key properties of 2-[butan-2-yl-(2-phenylmethoxyacetyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

2-[butan-2-yl-(2-phenylmethoxyacetyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 496.65 g/mol, XLogP of 5.57, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[butan-2-yl-(2-phenylmethoxyacetyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 3313838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).