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

C32H38Cl3N3O5S — CID 100685983

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

N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]butanamide (PubChem CID 100685983) has the molecular formula C32H38Cl3N3O5S and a molecular weight of 683.10 g/mol. Its IUPAC name is N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]butanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]butanamide
• PubChem CID: 100685983
• Molecular Formula: C32H38Cl3N3O5S
• Molecular Weight: 683.10 g/mol
• Exact Mass: 681.16
• IUPAC Name: N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]butanamide
• SMILES: CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O
• InChI: InChI=1S/C32H38Cl3N3O5S/c1-4-5-17-36-32(40)29(19-23-10-7-6-8-11-23)37(22-24-13-14-25(33)20-27(24)34)31(39)12-9-18-38(44(3,41)42)26-15-16-30(43-2)28(35)21-26/h6-8,10-11,13-16,20-21,29H,4-5,9,12,17-19,22H2,1-3H3,(H,36,40)/t29-/m0/s1
• InChIKey: HLQNIUFPIAQGHW-LJAQVGFWSA-N
• XLogP: 6.76
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.10
LogP ≤ 5	6.76
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]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]butanamide?

The IUPAC name of N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]butanamide (CID 100685983) is N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]butanamide.

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

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

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

The InChIKey is HLQNIUFPIAQGHW-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H38Cl3N3O5S/c1-4-5-17-36-32(40)29(19-23-10-7-6-8-11-23)37(22-24-13-14-25(33)20-27(24)34)31(39)12-9-18-38(44(3,41)42)26-15-16-30(43-2)28(35)21-26/h6-8,10-11,13-16,20-21,29H,4-5,9,12,17-19,22H2,1-3H3,(H,36,40)/t29-/m0/s1.

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

N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]butanamide has a molecular weight of 683.10 g/mol, XLogP of 6.76, 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]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]butanamide is sourced from PubChem (CID 100685983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).