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

C33H41Cl2N3O4S — CID 100694514

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

N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide (PubChem CID 100694514) has the molecular formula C33H41Cl2N3O4S and a molecular weight of 646.68 g/mol. Its IUPAC name is N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
• PubChem CID: 100694514
• Molecular Formula: C33H41Cl2N3O4S
• Molecular Weight: 646.68 g/mol
• Exact Mass: 645.22
• IUPAC Name: N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
• SMILES: CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O
• InChI: InChI=1S/C33H41Cl2N3O4S/c1-5-6-18-36-33(40)31(22-26-11-8-7-9-12-26)37(23-27-15-17-29(34)30(35)21-27)32(39)13-10-19-38(43(4,41)42)28-16-14-24(2)25(3)20-28/h7-9,11-12,14-17,20-21,31H,5-6,10,13,18-19,22-23H2,1-4H3,(H,36,40)/t31-/m0/s1
• InChIKey: ASNZFVOMGLWPNT-HKBQPEDESA-N
• XLogP: 6.71
• 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	646.68
LogP ≤ 5	6.71
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]-N-[(3,4-dichlorophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide?

The IUPAC name of N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide (CID 100694514) is N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide.

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

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

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

The InChIKey is ASNZFVOMGLWPNT-HKBQPEDESA-N. The full InChI is InChI=1S/C33H41Cl2N3O4S/c1-5-6-18-36-33(40)31(22-26-11-8-7-9-12-26)37(23-27-15-17-29(34)30(35)21-27)32(39)13-10-19-38(43(4,41)42)28-16-14-24(2)25(3)20-28/h7-9,11-12,14-17,20-21,31H,5-6,10,13,18-19,22-23H2,1-4H3,(H,36,40)/t31-/m0/s1.

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

N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide has a molecular weight of 646.68 g/mol, XLogP of 6.71, 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]-N-[(3,4-dichlorophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 100694514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).