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

C32H37ClFN3O4S — CID 125090004

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

4-(4-chloro-N-methylsulfonylanilino)-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide (PubChem CID 125090004) has the molecular formula C32H37ClFN3O4S and a molecular weight of 614.18 g/mol. Its IUPAC name is 4-(4-chloro-N-methylsulfonylanilino)-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide.

Molecular Properties

• Compound Name: 4-(4-chloro-N-methylsulfonylanilino)-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide
• PubChem CID: 125090004
• Molecular Formula: C32H37ClFN3O4S
• Molecular Weight: 614.18 g/mol
• Exact Mass: 613.22
• IUPAC Name: 4-(4-chloro-N-methylsulfonylanilino)-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide
• SMILES: CS(=O)(=O)N(CCCC(=O)N(Cc1ccccc1F)[C@H](Cc1ccccc1)C(=O)NC1CCCC1)c1ccc(Cl)cc1
• InChI: InChI=1S/C32H37ClFN3O4S/c1-42(40,41)37(28-19-17-26(33)18-20-28)21-9-16-31(38)36(23-25-12-5-8-15-29(25)34)30(22-24-10-3-2-4-11-24)32(39)35-27-13-6-7-14-27/h2-5,8,10-12,15,17-20,27,30H,6-7,9,13-14,16,21-23H2,1H3,(H,35,39)/t30-/m1/s1
• InChIKey: HENUCCOIIAAEAA-SSEXGKCCSA-N
• XLogP: 5.72
• 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	614.18
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-(4-chloro-N-methylsulfonylanilino)-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide (CID 125090004) is 4-(4-chloro-N-methylsulfonylanilino)-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide.

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

The canonical SMILES for 4-(4-chloro-N-methylsulfonylanilino)-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide is CS(=O)(=O)N(CCCC(=O)N(Cc1ccccc1F)[C@H](Cc1ccccc1)C(=O)NC1CCCC1)c1ccc(Cl)cc1.

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

The InChIKey is HENUCCOIIAAEAA-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H37ClFN3O4S/c1-42(40,41)37(28-19-17-26(33)18-20-28)21-9-16-31(38)36(23-25-12-5-8-15-29(25)34)30(22-24-10-3-2-4-11-24)32(39)35-27-13-6-7-14-27/h2-5,8,10-12,15,17-20,27,30H,6-7,9,13-14,16,21-23H2,1H3,(H,35,39)/t30-/m1/s1.

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

4-(4-chloro-N-methylsulfonylanilino)-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide has a molecular weight of 614.18 g/mol, XLogP of 5.72, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chloro-N-methylsulfonylanilino)-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide is sourced from PubChem (CID 125090004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).