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

C26H37N3O6S — CID 100528863

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

4-(3-methoxy-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]butanamide (PubChem CID 100528863) has the molecular formula C26H37N3O6S and a molecular weight of 519.66 g/mol. Its IUPAC name is 4-(3-methoxy-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]butanamide.

Molecular Properties

• Compound Name: 4-(3-methoxy-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]butanamide
• PubChem CID: 100528863
• Molecular Formula: C26H37N3O6S
• Molecular Weight: 519.66 g/mol
• Exact Mass: 519.24
• IUPAC Name: 4-(3-methoxy-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]butanamide
• SMILES: CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O
• InChI: InChI=1S/C26H37N3O6S/c1-6-16-27-26(31)20(2)28(19-21-12-14-23(34-3)15-13-21)25(30)11-8-17-29(36(5,32)33)22-9-7-10-24(18-22)35-4/h7,9-10,12-15,18,20H,6,8,11,16-17,19H2,1-5H3,(H,27,31)/t20-/m1/s1
• InChIKey: BYMZEZHUFJTZOG-HXUWFJFHSA-N
• XLogP: 3.19
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.66
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-(3-methoxy-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]butanamide (CID 100528863) is 4-(3-methoxy-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]butanamide.

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

The canonical SMILES for 4-(3-methoxy-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]butanamide is CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O.

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

The InChIKey is BYMZEZHUFJTZOG-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H37N3O6S/c1-6-16-27-26(31)20(2)28(19-21-12-14-23(34-3)15-13-21)25(30)11-8-17-29(36(5,32)33)22-9-7-10-24(18-22)35-4/h7,9-10,12-15,18,20H,6,8,11,16-17,19H2,1-5H3,(H,27,31)/t20-/m1/s1.

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

4-(3-methoxy-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]butanamide has a molecular weight of 519.66 g/mol, XLogP of 3.19, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-methoxy-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]butanamide is sourced from PubChem (CID 100528863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).