2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide

C28H41N3O5S — CID 132684880

About 2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide

2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide (PubChem CID 132684880) has the molecular formula C28H41N3O5S and a molecular weight of 531.72 g/mol. Its IUPAC name is 2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide.

Molecular Properties

• Compound Name: 2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
• PubChem CID: 132684880
• Molecular Formula: C28H41N3O5S
• Molecular Weight: 531.72 g/mol
• Exact Mass: 531.28
• IUPAC Name: 2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
• SMILES: CCOc1ccccc1N(CCCC(=O)N(Cc1ccccc1C)C(CC)C(=O)NC(C)C)S(C)(=O)=O
• InChI: InChI=1S/C28H41N3O5S/c1-7-24(28(33)29-21(3)4)30(20-23-15-10-9-14-22(23)5)27(32)18-13-19-31(37(6,34)35)25-16-11-12-17-26(25)36-8-2/h9-12,14-17,21,24H,7-8,13,18-20H2,1-6H3,(H,29,33)
• InChIKey: NHYDJKBRNLZZSA-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.72
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide?

The IUPAC name of 2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide (CID 132684880) is 2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide.

What is the SMILES notation for 2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide?

The canonical SMILES for 2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide is CCOc1ccccc1N(CCCC(=O)N(Cc1ccccc1C)C(CC)C(=O)NC(C)C)S(C)(=O)=O.

What is the InChIKey of 2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide?

The InChIKey is NHYDJKBRNLZZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O5S/c1-7-24(28(33)29-21(3)4)30(20-23-15-10-9-14-22(23)5)27(32)18-13-19-31(37(6,34)35)25-16-11-12-17-26(25)36-8-2/h9-12,14-17,21,24H,7-8,13,18-20H2,1-6H3,(H,29,33).

What are the key properties of 2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide?

2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide has a molecular weight of 531.72 g/mol, XLogP of 4.27, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 132684880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).