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

C33H42ClN3O5S — CID 100614941

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

N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(2-ethoxy-N-methylsulfonylanilino)butanamide (PubChem CID 100614941) has the molecular formula C33H42ClN3O5S and a molecular weight of 628.24 g/mol. Its IUPAC name is N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(2-ethoxy-N-methylsulfonylanilino)butanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(2-ethoxy-N-methylsulfonylanilino)butanamide
• PubChem CID: 100614941
• Molecular Formula: C33H42ClN3O5S
• Molecular Weight: 628.24 g/mol
• Exact Mass: 627.25
• IUPAC Name: N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(2-ethoxy-N-methylsulfonylanilino)butanamide
• SMILES: CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccccc1OCC)S(C)(=O)=O
• InChI: InChI=1S/C33H42ClN3O5S/c1-4-6-22-35-33(39)30(24-26-15-8-7-9-16-26)36(25-27-17-10-11-18-28(27)34)32(38)21-14-23-37(43(3,40)41)29-19-12-13-20-31(29)42-5-2/h7-13,15-20,30H,4-6,14,21-25H2,1-3H3,(H,35,39)/t30-/m0/s1
• InChIKey: WBYCCGFLMNBLSV-PMERELPUSA-N
• XLogP: 5.84
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.24
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(2-ethoxy-N-methylsulfonylanilino)butanamide (CID 100614941) is N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(2-ethoxy-N-methylsulfonylanilino)butanamide.

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

The canonical SMILES for N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(2-ethoxy-N-methylsulfonylanilino)butanamide is CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccccc1OCC)S(C)(=O)=O.

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

The InChIKey is WBYCCGFLMNBLSV-PMERELPUSA-N. The full InChI is InChI=1S/C33H42ClN3O5S/c1-4-6-22-35-33(39)30(24-26-15-8-7-9-16-26)36(25-27-17-10-11-18-28(27)34)32(38)21-14-23-37(43(3,40)41)29-19-12-13-20-31(29)42-5-2/h7-13,15-20,30H,4-6,14,21-25H2,1-3H3,(H,35,39)/t30-/m0/s1.

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

N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(2-ethoxy-N-methylsulfonylanilino)butanamide has a molecular weight of 628.24 g/mol, XLogP of 5.84, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(2-ethoxy-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 100614941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).