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

C34H42FN3O5S — CID 125099444

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

N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide (PubChem CID 125099444) has the molecular formula C34H42FN3O5S and a molecular weight of 623.79 g/mol. Its IUPAC name is N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide.

Molecular Properties

• Compound Name: N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide
• PubChem CID: 125099444
• Molecular Formula: C34H42FN3O5S
• Molecular Weight: 623.79 g/mol
• Exact Mass: 623.28
• IUPAC Name: N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide
• SMILES: CCOc1ccccc1N(CCCC(=O)N(Cc1ccccc1F)[C@H](Cc1ccccc1)C(=O)NC1CCCC1)S(C)(=O)=O
• InChI: InChI=1S/C34H42FN3O5S/c1-3-43-32-21-12-11-20-30(32)38(44(2,41)42)23-13-22-33(39)37(25-27-16-7-10-19-29(27)35)31(24-26-14-5-4-6-15-26)34(40)36-28-17-8-9-18-28/h4-7,10-12,14-16,19-21,28,31H,3,8-9,13,17-18,22-25H2,1-2H3,(H,36,40)/t31-/m1/s1
• InChIKey: RUWRPWLGAGWFBG-WJOKGBTCSA-N
• XLogP: 5.47
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.79
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide (CID 125099444) is N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide.

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

The canonical SMILES for N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide is CCOc1ccccc1N(CCCC(=O)N(Cc1ccccc1F)[C@H](Cc1ccccc1)C(=O)NC1CCCC1)S(C)(=O)=O.

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

The InChIKey is RUWRPWLGAGWFBG-WJOKGBTCSA-N. The full InChI is InChI=1S/C34H42FN3O5S/c1-3-43-32-21-12-11-20-30(32)38(44(2,41)42)23-13-22-33(39)37(25-27-16-7-10-19-29(27)35)31(24-26-14-5-4-6-15-26)34(40)36-28-17-8-9-18-28/h4-7,10-12,14-16,19-21,28,31H,3,8-9,13,17-18,22-25H2,1-2H3,(H,36,40)/t31-/m1/s1.

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

N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide has a molecular weight of 623.79 g/mol, XLogP of 5.47, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide is sourced from PubChem (CID 125099444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).