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

C33H40FN3O5S — CID 100517850

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

N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide (PubChem CID 100517850) has the molecular formula C33H40FN3O5S and a molecular weight of 609.76 g/mol. Its IUPAC name is N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
• PubChem CID: 100517850
• Molecular Formula: C33H40FN3O5S
• Molecular Weight: 609.76 g/mol
• Exact Mass: 609.27
• IUPAC Name: N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
• SMILES: COc1ccccc1N(CCCC(=O)N(Cc1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)NC1CCCC1)S(C)(=O)=O
• InChI: InChI=1S/C33H40FN3O5S/c1-42-31-16-9-8-15-29(31)37(43(2,40)41)22-10-17-32(38)36(24-26-18-20-27(34)21-19-26)30(23-25-11-4-3-5-12-25)33(39)35-28-13-6-7-14-28/h3-5,8-9,11-12,15-16,18-21,28,30H,6-7,10,13-14,17,22-24H2,1-2H3,(H,35,39)/t30-/m0/s1
• InChIKey: SKHABIVGCVAJGM-PMERELPUSA-N
• XLogP: 5.08
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.76
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide (CID 100517850) is N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide.

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

The canonical SMILES for N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide is COc1ccccc1N(CCCC(=O)N(Cc1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)NC1CCCC1)S(C)(=O)=O.

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

The InChIKey is SKHABIVGCVAJGM-PMERELPUSA-N. The full InChI is InChI=1S/C33H40FN3O5S/c1-42-31-16-9-8-15-29(31)37(43(2,40)41)22-10-17-32(38)36(24-26-18-20-27(34)21-19-26)30(23-25-11-4-3-5-12-25)33(39)35-28-13-6-7-14-28/h3-5,8-9,11-12,15-16,18-21,28,30H,6-7,10,13-14,17,22-24H2,1-2H3,(H,35,39)/t30-/m0/s1.

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

N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide has a molecular weight of 609.76 g/mol, XLogP of 5.08, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 100517850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).