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

C33H39Cl2N3O4S — CID 125087367

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

4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (PubChem CID 125087367) has the molecular formula C33H39Cl2N3O4S and a molecular weight of 644.67 g/mol. Its IUPAC name is 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.

Molecular Properties

• Compound Name: 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
• PubChem CID: 125087367
• Molecular Formula: C33H39Cl2N3O4S
• Molecular Weight: 644.67 g/mol
• Exact Mass: 643.20
• IUPAC Name: 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
• SMILES: Cc1c(Cl)cccc1N(CCCC(=O)N(Cc1ccccc1Cl)[C@H](Cc1ccccc1)C(=O)NC1CCCC1)S(C)(=O)=O
• InChI: InChI=1S/C33H39Cl2N3O4S/c1-24-28(34)18-10-19-30(24)38(43(2,41)42)21-11-20-32(39)37(23-26-14-6-9-17-29(26)35)31(22-25-12-4-3-5-13-25)33(40)36-27-15-7-8-16-27/h3-6,9-10,12-14,17-19,27,31H,7-8,11,15-16,20-23H2,1-2H3,(H,36,40)/t31-/m1/s1
• InChIKey: FHLKZZYZFFOSEV-WJOKGBTCSA-N
• XLogP: 6.55
• 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	644.67
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (CID 125087367) is 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.

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

The canonical SMILES for 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is Cc1c(Cl)cccc1N(CCCC(=O)N(Cc1ccccc1Cl)[C@H](Cc1ccccc1)C(=O)NC1CCCC1)S(C)(=O)=O.

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

The InChIKey is FHLKZZYZFFOSEV-WJOKGBTCSA-N. The full InChI is InChI=1S/C33H39Cl2N3O4S/c1-24-28(34)18-10-19-30(24)38(43(2,41)42)21-11-20-32(39)37(23-26-14-6-9-17-29(26)35)31(22-25-12-4-3-5-13-25)33(40)36-27-15-7-8-16-27/h3-6,9-10,12-14,17-19,27,31H,7-8,11,15-16,20-23H2,1-2H3,(H,36,40)/t31-/m1/s1.

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

4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]butanamide has a molecular weight of 644.67 g/mol, XLogP of 6.55, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is sourced from PubChem (CID 125087367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).