4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide

C33H39ClFN3O4S — CID 125096332

About 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide

4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide (PubChem CID 125096332) has the molecular formula C33H39ClFN3O4S and a molecular weight of 628.21 g/mol. Its IUPAC name is 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide.

Molecular Properties

• Compound Name: 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide
• PubChem CID: 125096332
• Molecular Formula: C33H39ClFN3O4S
• Molecular Weight: 628.21 g/mol
• Exact Mass: 627.23
• IUPAC Name: 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide
• SMILES: Cc1ccc(Cl)cc1N(CCCC(=O)N(Cc1ccccc1F)[C@H](Cc1ccccc1)C(=O)NC1CCCC1)S(C)(=O)=O
• InChI: InChI=1S/C33H39ClFN3O4S/c1-24-18-19-27(34)22-30(24)38(43(2,41)42)20-10-17-32(39)37(23-26-13-6-9-16-29(26)35)31(21-25-11-4-3-5-12-25)33(40)36-28-14-7-8-15-28/h3-6,9,11-13,16,18-19,22,28,31H,7-8,10,14-15,17,20-21,23H2,1-2H3,(H,36,40)/t31-/m1/s1
• InChIKey: OJURIZMCMWCMBH-WJOKGBTCSA-N
• XLogP: 6.03
• 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	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide?

The IUPAC name of 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide (CID 125096332) is 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide.

What is the SMILES notation for 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide?

The canonical SMILES for 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide is Cc1ccc(Cl)cc1N(CCCC(=O)N(Cc1ccccc1F)[C@H](Cc1ccccc1)C(=O)NC1CCCC1)S(C)(=O)=O.

What is the InChIKey of 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide?

The InChIKey is OJURIZMCMWCMBH-WJOKGBTCSA-N. The full InChI is InChI=1S/C33H39ClFN3O4S/c1-24-18-19-27(34)22-30(24)38(43(2,41)42)20-10-17-32(39)37(23-26-13-6-9-16-29(26)35)31(21-25-11-4-3-5-12-25)33(40)36-28-14-7-8-15-28/h3-6,9,11-13,16,18-19,22,28,31H,7-8,10,14-15,17,20-21,23H2,1-2H3,(H,36,40)/t31-/m1/s1.

What are the key properties of 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide?

4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide has a molecular weight of 628.21 g/mol, XLogP of 6.03, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide is sourced from PubChem (CID 125096332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).