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

C34H45N3O4S — CID 125076098

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

4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (PubChem CID 125076098) has the molecular formula C34H45N3O4S and a molecular weight of 591.82 g/mol. Its IUPAC name is 4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.

Molecular Properties

• Compound Name: 4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
• PubChem CID: 125076098
• Molecular Formula: C34H45N3O4S
• Molecular Weight: 591.82 g/mol
• Exact Mass: 591.31
• IUPAC Name: 4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
• SMILES: Cc1ccccc1CN(C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O)[C@H](Cc1ccccc1)C(=O)NCC(C)C
• InChI: InChI=1S/C34H45N3O4S/c1-25(2)23-35-34(39)32(22-29-16-8-7-9-17-29)36(24-30-18-11-10-14-27(30)4)33(38)20-13-21-37(42(6,40)41)31-19-12-15-26(3)28(31)5/h7-12,14-19,25,32H,13,20-24H2,1-6H3,(H,35,39)/t32-/m1/s1
• InChIKey: CIDRCBJCEMXPIA-JGCGQSQUSA-N
• XLogP: 5.57
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.82
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (CID 125076098) is 4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.

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

The canonical SMILES for 4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is Cc1ccccc1CN(C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O)[C@H](Cc1ccccc1)C(=O)NCC(C)C.

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

The InChIKey is CIDRCBJCEMXPIA-JGCGQSQUSA-N. The full InChI is InChI=1S/C34H45N3O4S/c1-25(2)23-35-34(39)32(22-29-16-8-7-9-17-29)36(24-30-18-11-10-14-27(30)4)33(38)20-13-21-37(42(6,40)41)31-19-12-15-26(3)28(31)5/h7-12,14-19,25,32H,13,20-24H2,1-6H3,(H,35,39)/t32-/m1/s1.

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

4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide has a molecular weight of 591.82 g/mol, XLogP of 5.57, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is sourced from PubChem (CID 125076098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).