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

C33H40ClN3O4S — CID 125104228

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

4-(3-chloro-N-methylsulfonylanilino)-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide (PubChem CID 125104228) has the molecular formula C33H40ClN3O4S and a molecular weight of 610.22 g/mol. Its IUPAC name is 4-(3-chloro-N-methylsulfonylanilino)-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide.

Molecular Properties

• Compound Name: 4-(3-chloro-N-methylsulfonylanilino)-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide
• PubChem CID: 125104228
• Molecular Formula: C33H40ClN3O4S
• Molecular Weight: 610.22 g/mol
• Exact Mass: 609.24
• IUPAC Name: 4-(3-chloro-N-methylsulfonylanilino)-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide
• SMILES: Cc1ccc(CN(C(=O)CCCN(c2cccc(Cl)c2)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1
• InChI: InChI=1S/C33H40ClN3O4S/c1-25-17-19-27(20-18-25)24-36(31(22-26-10-4-3-5-11-26)33(39)35-29-13-6-7-14-29)32(38)16-9-21-37(42(2,40)41)30-15-8-12-28(34)23-30/h3-5,8,10-12,15,17-20,23,29,31H,6-7,9,13-14,16,21-22,24H2,1-2H3,(H,35,39)/t31-/m1/s1
• InChIKey: XRIVENBLYGBMOP-WJOKGBTCSA-N
• XLogP: 5.89
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.22
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-(3-chloro-N-methylsulfonylanilino)-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide (CID 125104228) is 4-(3-chloro-N-methylsulfonylanilino)-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide.

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

The canonical SMILES for 4-(3-chloro-N-methylsulfonylanilino)-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide is Cc1ccc(CN(C(=O)CCCN(c2cccc(Cl)c2)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1.

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

The InChIKey is XRIVENBLYGBMOP-WJOKGBTCSA-N. The full InChI is InChI=1S/C33H40ClN3O4S/c1-25-17-19-27(20-18-25)24-36(31(22-26-10-4-3-5-11-26)33(39)35-29-13-6-7-14-29)32(38)16-9-21-37(42(2,40)41)30-15-8-12-28(34)23-30/h3-5,8,10-12,15,17-20,23,29,31H,6-7,9,13-14,16,21-22,24H2,1-2H3,(H,35,39)/t31-/m1/s1.

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

4-(3-chloro-N-methylsulfonylanilino)-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide has a molecular weight of 610.22 g/mol, XLogP of 5.89, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-chloro-N-methylsulfonylanilino)-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide is sourced from PubChem (CID 125104228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).