N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide

C34H41Cl2N3O5S — CID 133253757

About N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide

N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide (PubChem CID 133253757) has the molecular formula C34H41Cl2N3O5S and a molecular weight of 674.69 g/mol. Its IUPAC name is N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide.

Molecular Properties

• Compound Name: N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
• PubChem CID: 133253757
• Molecular Formula: C34H41Cl2N3O5S
• Molecular Weight: 674.69 g/mol
• Exact Mass: 673.21
• IUPAC Name: N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
• SMILES: COc1ccccc1N(CCCC(=O)N(Cc1ccc(Cl)cc1Cl)C(Cc1ccccc1)C(=O)NC1CCCCC1)S(C)(=O)=O
• InChI: InChI=1S/C34H41Cl2N3O5S/c1-44-32-17-10-9-16-30(32)39(45(2,42)43)21-11-18-33(40)38(24-26-19-20-27(35)23-29(26)36)31(22-25-12-5-3-6-13-25)34(41)37-28-14-7-4-8-15-28/h3,5-6,9-10,12-13,16-17,19-20,23,28,31H,4,7-8,11,14-15,18,21-22,24H2,1-2H3,(H,37,41)
• InChIKey: JNFOAFOQLRIYJS-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.69
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide (CID 133253757) is N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide.

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

The canonical SMILES for N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide is COc1ccccc1N(CCCC(=O)N(Cc1ccc(Cl)cc1Cl)C(Cc1ccccc1)C(=O)NC1CCCCC1)S(C)(=O)=O.

What is the InChIKey of N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide?

The InChIKey is JNFOAFOQLRIYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41Cl2N3O5S/c1-44-32-17-10-9-16-30(32)39(45(2,42)43)21-11-18-33(40)38(24-26-19-20-27(35)23-29(26)36)31(22-25-12-5-3-6-13-25)34(41)37-28-14-7-4-8-15-28/h3,5-6,9-10,12-13,16-17,19-20,23,28,31H,4,7-8,11,14-15,18,21-22,24H2,1-2H3,(H,37,41).

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

N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide has a molecular weight of 674.69 g/mol, XLogP of 6.64, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 133253757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).