N-[(4-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)butanamide

C33H39ClFN3O4S — CID 125090287

About N-[(4-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)butanamide

N-[(4-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)butanamide (PubChem CID 125090287) has the molecular formula C33H39ClFN3O4S and a molecular weight of 628.21 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)butanamide.

Molecular Properties

• Compound Name: N-[(4-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)butanamide
• PubChem CID: 125090287
• Molecular Formula: C33H39ClFN3O4S
• Molecular Weight: 628.21 g/mol
• Exact Mass: 627.23
• IUPAC Name: N-[(4-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)butanamide
• SMILES: CS(=O)(=O)N(CCCC(=O)N(Cc1ccc(Cl)cc1)[C@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccccc1F
• InChI: InChI=1S/C33H39ClFN3O4S/c1-43(41,42)38(30-16-9-8-15-29(30)35)22-10-17-32(39)37(24-26-18-20-27(34)21-19-26)31(23-25-11-4-2-5-12-25)33(40)36-28-13-6-3-7-14-28/h2,4-5,8-9,11-12,15-16,18-21,28,31H,3,6-7,10,13-14,17,22-24H2,1H3,(H,36,40)/t31-/m1/s1
• InChIKey: ZDTNUBJTBQVFSB-WJOKGBTCSA-N
• XLogP: 6.11
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.21
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[(4-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)butanamide (CID 125090287) is N-[(4-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)butanamide.

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

The canonical SMILES for N-[(4-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)butanamide is CS(=O)(=O)N(CCCC(=O)N(Cc1ccc(Cl)cc1)[C@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccccc1F.

What is the InChIKey of N-[(4-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)butanamide?

The InChIKey is ZDTNUBJTBQVFSB-WJOKGBTCSA-N. The full InChI is InChI=1S/C33H39ClFN3O4S/c1-43(41,42)38(30-16-9-8-15-29(30)35)22-10-17-32(39)37(24-26-18-20-27(34)21-19-26)31(23-25-11-4-2-5-12-25)33(40)36-28-13-6-3-7-14-28/h2,4-5,8-9,11-12,15-16,18-21,28,31H,3,6-7,10,13-14,17,22-24H2,1H3,(H,36,40)/t31-/m1/s1.

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

N-[(4-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)butanamide has a molecular weight of 628.21 g/mol, XLogP of 6.11, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 125090287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).