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

C31H36Cl3N3O4S — CID 100687440

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

N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]butanamide (PubChem CID 100687440) has the molecular formula C31H36Cl3N3O4S and a molecular weight of 653.07 g/mol. Its IUPAC name is N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]butanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]butanamide
• PubChem CID: 100687440
• Molecular Formula: C31H36Cl3N3O4S
• Molecular Weight: 653.07 g/mol
• Exact Mass: 651.15
• IUPAC Name: N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]butanamide
• SMILES: CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O
• InChI: InChI=1S/C31H36Cl3N3O4S/c1-3-4-18-35-31(39)29(20-23-9-6-5-7-10-23)36(22-24-12-13-26(33)21-28(24)34)30(38)11-8-19-37(42(2,40)41)27-16-14-25(32)15-17-27/h5-7,9-10,12-17,21,29H,3-4,8,11,18-20,22H2,1-2H3,(H,35,39)/t29-/m0/s1
• InChIKey: AOPXYQKGLICMGX-LJAQVGFWSA-N
• XLogP: 6.75
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.07
LogP ≤ 5	6.75
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-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]butanamide?

The IUPAC name of N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]butanamide (CID 100687440) is N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chloro-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-(4-chloro-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]butanamide?

The canonical SMILES for N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]butanamide is CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O.

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

The InChIKey is AOPXYQKGLICMGX-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H36Cl3N3O4S/c1-3-4-18-35-31(39)29(20-23-9-6-5-7-10-23)36(22-24-12-13-26(33)21-28(24)34)30(38)11-8-19-37(42(2,40)41)27-16-14-25(32)15-17-27/h5-7,9-10,12-17,21,29H,3-4,8,11,18-20,22H2,1-2H3,(H,35,39)/t29-/m0/s1.

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

N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]butanamide has a molecular weight of 653.07 g/mol, XLogP of 6.75, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]butanamide is sourced from PubChem (CID 100687440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).