4-(2-ethoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide

C34H45N3O6S — CID 133225563

About 4-(2-ethoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide

4-(2-ethoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (PubChem CID 133225563) has the molecular formula C34H45N3O6S and a molecular weight of 623.82 g/mol. Its IUPAC name is 4-(2-ethoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.

Molecular Properties

• Compound Name: 4-(2-ethoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
• PubChem CID: 133225563
• Molecular Formula: C34H45N3O6S
• Molecular Weight: 623.82 g/mol
• Exact Mass: 623.30
• IUPAC Name: 4-(2-ethoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
• SMILES: CCOc1ccccc1N(CCCC(=O)N(Cc1cccc(OC)c1)C(Cc1ccccc1)C(=O)NCC(C)C)S(C)(=O)=O
• InChI: InChI=1S/C34H45N3O6S/c1-6-43-32-19-11-10-18-30(32)37(44(5,40)41)21-13-20-33(38)36(25-28-16-12-17-29(22-28)42-4)31(34(39)35-24-26(2)3)23-27-14-8-7-9-15-27/h7-12,14-19,22,26,31H,6,13,20-21,23-25H2,1-5H3,(H,35,39)
• InChIKey: KHDLIZFJZNNKIG-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.82
LogP ≤ 5	5.05
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-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?

The IUPAC name of 4-(2-ethoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (CID 133225563) is 4-(2-ethoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.

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

The canonical SMILES for 4-(2-ethoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is CCOc1ccccc1N(CCCC(=O)N(Cc1cccc(OC)c1)C(Cc1ccccc1)C(=O)NCC(C)C)S(C)(=O)=O.

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

The InChIKey is KHDLIZFJZNNKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N3O6S/c1-6-43-32-19-11-10-18-30(32)37(44(5,40)41)21-13-20-33(38)36(25-28-16-12-17-29(22-28)42-4)31(34(39)35-24-26(2)3)23-27-14-8-7-9-15-27/h7-12,14-19,22,26,31H,6,13,20-21,23-25H2,1-5H3,(H,35,39).

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

4-(2-ethoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide has a molecular weight of 623.82 g/mol, XLogP of 5.05, 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-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is sourced from PubChem (CID 133225563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).