4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide

C33H41N3O6S — CID 133153302

About 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide

4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide (PubChem CID 133153302) has the molecular formula C33H41N3O6S and a molecular weight of 607.77 g/mol. Its IUPAC name is 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide.

Molecular Properties

• Compound Name: 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide
• PubChem CID: 133153302
• Molecular Formula: C33H41N3O6S
• Molecular Weight: 607.77 g/mol
• Exact Mass: 607.27
• IUPAC Name: 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide
• SMILES: CCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O
• InChI: InChI=1S/C33H41N3O6S/c1-4-5-18-34-33(38)29(21-26-12-7-6-8-13-26)35(23-27-14-9-11-25(2)20-27)32(37)15-10-19-36(43(3,39)40)28-16-17-30-31(22-28)42-24-41-30/h6-9,11-14,16-17,20,22,29H,4-5,10,15,18-19,21,23-24H2,1-3H3,(H,34,38)
• InChIKey: PFYJIJJIWVGMIR-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.77
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide?

The IUPAC name of 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide (CID 133153302) is 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide.

What is the SMILES notation for 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide?

The canonical SMILES for 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide is CCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O.

What is the InChIKey of 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide?

The InChIKey is PFYJIJJIWVGMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O6S/c1-4-5-18-34-33(38)29(21-26-12-7-6-8-13-26)35(23-27-14-9-11-25(2)20-27)32(37)15-10-19-36(43(3,39)40)28-16-17-30-31(22-28)42-24-41-30/h6-9,11-14,16-17,20,22,29H,4-5,10,15,18-19,21,23-24H2,1-3H3,(H,34,38).

What are the key properties of 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide?

4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide has a molecular weight of 607.77 g/mol, XLogP of 4.83, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide is sourced from PubChem (CID 133153302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).