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

C33H40ClN3O4S — CID 100507930

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

N-[(4-chlorophenyl)methyl]-N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide (PubChem CID 100507930) has the molecular formula C33H40ClN3O4S and a molecular weight of 610.22 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide.

Molecular Properties

• Compound Name: N-[(4-chlorophenyl)methyl]-N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
• PubChem CID: 100507930
• Molecular Formula: C33H40ClN3O4S
• Molecular Weight: 610.22 g/mol
• Exact Mass: 609.24
• IUPAC Name: N-[(4-chlorophenyl)methyl]-N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
• SMILES: Cc1ccc(N(CCCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)S(C)(=O)=O)cc1
• InChI: InChI=1S/C33H40ClN3O4S/c1-25-14-20-30(21-15-25)37(42(2,40)41)22-8-13-32(38)36(24-27-16-18-28(34)19-17-27)31(23-26-9-4-3-5-10-26)33(39)35-29-11-6-7-12-29/h3-5,9-10,14-21,29,31H,6-8,11-13,22-24H2,1-2H3,(H,35,39)/t31-/m0/s1
• InChIKey: XPSCGSYTPBOZCV-HKBQPEDESA-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 N-[(4-chlorophenyl)methyl]-N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide?

The IUPAC name of N-[(4-chlorophenyl)methyl]-N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide (CID 100507930) is N-[(4-chlorophenyl)methyl]-N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide.

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

The canonical SMILES for N-[(4-chlorophenyl)methyl]-N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide is Cc1ccc(N(CCCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)S(C)(=O)=O)cc1.

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

The InChIKey is XPSCGSYTPBOZCV-HKBQPEDESA-N. The full InChI is InChI=1S/C33H40ClN3O4S/c1-25-14-20-30(21-15-25)37(42(2,40)41)22-8-13-32(38)36(24-27-16-18-28(34)19-17-27)31(23-26-9-4-3-5-10-26)33(39)35-29-11-6-7-12-29/h3-5,9-10,14-21,29,31H,6-8,11-13,22-24H2,1-2H3,(H,35,39)/t31-/m0/s1.

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

N-[(4-chlorophenyl)methyl]-N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)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 N-[(4-chlorophenyl)methyl]-N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 100507930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).