N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide

C32H39Cl2N3O5S — CID 100687712

About N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide

N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide (PubChem CID 100687712) has the molecular formula C32H39Cl2N3O5S and a molecular weight of 648.65 g/mol. Its IUPAC name is N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide
• PubChem CID: 100687712
• Molecular Formula: C32H39Cl2N3O5S
• Molecular Weight: 648.65 g/mol
• Exact Mass: 647.20
• IUPAC Name: N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide
• SMILES: CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O
• InChI: InChI=1S/C32H39Cl2N3O5S/c1-4-5-18-35-32(39)30(20-24-11-7-6-8-12-24)36(23-25-16-17-26(33)21-29(25)34)31(38)15-10-19-37(43(3,40)41)27-13-9-14-28(22-27)42-2/h6-9,11-14,16-17,21-22,30H,4-5,10,15,18-20,23H2,1-3H3,(H,35,39)/t30-/m0/s1
• InChIKey: WZLKKECBQVTIPP-PMERELPUSA-N
• XLogP: 6.10
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.65
LogP ≤ 5	6.10
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-[(2,4-dichlorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide?

The IUPAC name of N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide (CID 100687712) is N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide.

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

The canonical SMILES for N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide is CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O.

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

The InChIKey is WZLKKECBQVTIPP-PMERELPUSA-N. The full InChI is InChI=1S/C32H39Cl2N3O5S/c1-4-5-18-35-32(39)30(20-24-11-7-6-8-12-24)36(23-25-16-17-26(33)21-29(25)34)31(38)15-10-19-37(43(3,40)41)27-13-9-14-28(22-27)42-2/h6-9,11-14,16-17,21-22,30H,4-5,10,15,18-20,23H2,1-3H3,(H,35,39)/t30-/m0/s1.

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

N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide has a molecular weight of 648.65 g/mol, XLogP of 6.10, 16 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-[(2,4-dichlorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 100687712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).