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

C31H35Cl2F2N3O4S — CID 100687969

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

N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide (PubChem CID 100687969) has the molecular formula C31H35Cl2F2N3O4S and a molecular weight of 654.61 g/mol. Its IUPAC name is N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide.

Molecular Properties

• Compound Name: N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide
• PubChem CID: 100687969
• Molecular Formula: C31H35Cl2F2N3O4S
• Molecular Weight: 654.61 g/mol
• Exact Mass: 653.17
• IUPAC Name: N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide
• SMILES: CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O
• InChI: InChI=1S/C31H35Cl2F2N3O4S/c1-3-4-16-36-31(40)29(18-22-9-6-5-7-10-22)37(21-23-12-13-24(32)19-26(23)33)30(39)11-8-17-38(43(2,41)42)25-14-15-27(34)28(35)20-25/h5-7,9-10,12-15,19-20,29H,3-4,8,11,16-18,21H2,1-2H3,(H,36,40)/t29-/m1/s1
• InChIKey: NAOIPSQMTQZPOO-GDLZYMKVSA-N
• XLogP: 6.37
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.61
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide?

The IUPAC name of N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide (CID 100687969) is N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide.

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

The canonical SMILES for N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide is CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O.

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

The InChIKey is NAOIPSQMTQZPOO-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H35Cl2F2N3O4S/c1-3-4-16-36-31(40)29(18-22-9-6-5-7-10-22)37(21-23-12-13-24(32)19-26(23)33)30(39)11-8-17-38(43(2,41)42)25-14-15-27(34)28(35)20-25/h5-7,9-10,12-15,19-20,29H,3-4,8,11,16-18,21H2,1-2H3,(H,36,40)/t29-/m1/s1.

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

N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide has a molecular weight of 654.61 g/mol, XLogP of 6.37, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 100687969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).