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

C34H45N3O5S — CID 133225485

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

4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (PubChem CID 133225485) has the molecular formula C34H45N3O5S and a molecular weight of 607.82 g/mol. Its IUPAC name is 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.

Molecular Properties

• Compound Name: 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
• PubChem CID: 133225485
• Molecular Formula: C34H45N3O5S
• Molecular Weight: 607.82 g/mol
• Exact Mass: 607.31
• IUPAC Name: 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
• SMILES: COc1cccc(CN(C(=O)CCCN(c2ccc(C)c(C)c2)S(C)(=O)=O)C(Cc2ccccc2)C(=O)NCC(C)C)c1
• InChI: InChI=1S/C34H45N3O5S/c1-25(2)23-35-34(39)32(22-28-12-8-7-9-13-28)36(24-29-14-10-15-31(21-29)42-5)33(38)16-11-19-37(43(6,40)41)30-18-17-26(3)27(4)20-30/h7-10,12-15,17-18,20-21,25,32H,11,16,19,22-24H2,1-6H3,(H,35,39)
• InChIKey: OFGOPVPALDZSGW-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.82
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (CID 133225485) is 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.

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

The canonical SMILES for 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is COc1cccc(CN(C(=O)CCCN(c2ccc(C)c(C)c2)S(C)(=O)=O)C(Cc2ccccc2)C(=O)NCC(C)C)c1.

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

The InChIKey is OFGOPVPALDZSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N3O5S/c1-25(2)23-35-34(39)32(22-28-12-8-7-9-13-28)36(24-29-14-10-15-31(21-29)42-5)33(38)16-11-19-37(43(6,40)41)30-18-17-26(3)27(4)20-30/h7-10,12-15,17-18,20-21,25,32H,11,16,19,22-24H2,1-6H3,(H,35,39).

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

4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide has a molecular weight of 607.82 g/mol, XLogP of 5.27, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is sourced from PubChem (CID 133225485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).