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

C31H39N3O6S — CID 125050722

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

4-(4-ethoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (PubChem CID 125050722) has the molecular formula C31H39N3O6S and a molecular weight of 581.74 g/mol. Its IUPAC name is 4-(4-ethoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.

Molecular Properties

• Compound Name: 4-(4-ethoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
• PubChem CID: 125050722
• Molecular Formula: C31H39N3O6S
• Molecular Weight: 581.74 g/mol
• Exact Mass: 581.26
• IUPAC Name: 4-(4-ethoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
• SMILES: CCOc1ccc(N(CCCC(=O)N(Cc2cccc(OC)c2)[C@H](Cc2ccccc2)C(=O)NC)S(C)(=O)=O)cc1
• InChI: InChI=1S/C31H39N3O6S/c1-5-40-27-18-16-26(17-19-27)34(41(4,37)38)20-10-15-30(35)33(23-25-13-9-14-28(21-25)39-3)29(31(36)32-2)22-24-11-7-6-8-12-24/h6-9,11-14,16-19,21,29H,5,10,15,20,22-23H2,1-4H3,(H,32,36)/t29-/m1/s1
• InChIKey: GCBNSLVTTBCBEM-GDLZYMKVSA-N
• XLogP: 4.03
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.74
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-(4-ethoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (CID 125050722) is 4-(4-ethoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.

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

The canonical SMILES for 4-(4-ethoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is CCOc1ccc(N(CCCC(=O)N(Cc2cccc(OC)c2)[C@H](Cc2ccccc2)C(=O)NC)S(C)(=O)=O)cc1.

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

The InChIKey is GCBNSLVTTBCBEM-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H39N3O6S/c1-5-40-27-18-16-26(17-19-27)34(41(4,37)38)20-10-15-30(35)33(23-25-13-9-14-28(21-25)39-3)29(31(36)32-2)22-24-11-7-6-8-12-24/h6-9,11-14,16-19,21,29H,5,10,15,20,22-23H2,1-4H3,(H,32,36)/t29-/m1/s1.

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

4-(4-ethoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide has a molecular weight of 581.74 g/mol, XLogP of 4.03, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-ethoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is sourced from PubChem (CID 125050722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).