4-(2-ethoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide

C33H43N3O6S — CID 133201182

About 4-(2-ethoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide

4-(2-ethoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide (PubChem CID 133201182) has the molecular formula C33H43N3O6S and a molecular weight of 609.79 g/mol. Its IUPAC name is 4-(2-ethoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide.

Molecular Properties

• Compound Name: 4-(2-ethoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide
• PubChem CID: 133201182
• Molecular Formula: C33H43N3O6S
• Molecular Weight: 609.79 g/mol
• Exact Mass: 609.29
• IUPAC Name: 4-(2-ethoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide
• SMILES: CCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1OCC)S(C)(=O)=O
• InChI: InChI=1S/C33H43N3O6S/c1-5-21-34-33(38)30(24-26-14-8-7-9-15-26)35(25-27-16-12-17-28(23-27)41-3)32(37)20-13-22-36(43(4,39)40)29-18-10-11-19-31(29)42-6-2/h7-12,14-19,23,30H,5-6,13,20-22,24-25H2,1-4H3,(H,34,38)
• InChIKey: PVWOYQBTJMZAEN-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.79
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide?

The IUPAC name of 4-(2-ethoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide (CID 133201182) is 4-(2-ethoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide.

What is the SMILES notation for 4-(2-ethoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide?

The canonical SMILES for 4-(2-ethoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide is CCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1OCC)S(C)(=O)=O.

What is the InChIKey of 4-(2-ethoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide?

The InChIKey is PVWOYQBTJMZAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N3O6S/c1-5-21-34-33(38)30(24-26-14-8-7-9-15-26)35(25-27-16-12-17-28(23-27)41-3)32(37)20-13-22-36(43(4,39)40)29-18-10-11-19-31(29)42-6-2/h7-12,14-19,23,30H,5-6,13,20-22,24-25H2,1-4H3,(H,34,38).

What are the key properties of 4-(2-ethoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide?

4-(2-ethoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide has a molecular weight of 609.79 g/mol, XLogP of 4.81, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-ethoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide is sourced from PubChem (CID 133201182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).