N-butyl-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide

C29H41N3O7S — CID 132744657

About N-butyl-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide

N-butyl-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide (PubChem CID 132744657) has the molecular formula C29H41N3O7S and a molecular weight of 575.73 g/mol. Its IUPAC name is N-butyl-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide.

Molecular Properties

• Compound Name: N-butyl-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide
• PubChem CID: 132744657
• Molecular Formula: C29H41N3O7S
• Molecular Weight: 575.73 g/mol
• Exact Mass: 575.27
• IUPAC Name: N-butyl-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide
• SMILES: CCCCNC(=O)C(CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O
• InChI: InChI=1S/C29H41N3O7S/c1-5-7-15-30-29(34)25(6-2)31(21-22-10-8-11-24(19-22)37-3)28(33)12-9-16-32(40(4,35)36)23-13-14-26-27(20-23)39-18-17-38-26/h8,10-11,13-14,19-20,25H,5-7,9,12,15-18,21H2,1-4H3,(H,30,34)
• InChIKey: ROJIGXNMNUCMAQ-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 114.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.73
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide?

The IUPAC name of N-butyl-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide (CID 132744657) is N-butyl-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide.

What is the SMILES notation for N-butyl-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide?

The canonical SMILES for N-butyl-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide is CCCCNC(=O)C(CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O.

What is the InChIKey of N-butyl-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide?

The InChIKey is ROJIGXNMNUCMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O7S/c1-5-7-15-30-29(34)25(6-2)31(21-22-10-8-11-24(19-22)37-3)28(33)12-9-16-32(40(4,35)36)23-13-14-26-27(20-23)39-18-17-38-26/h8,10-11,13-14,19-20,25H,5-7,9,12,15-18,21H2,1-4H3,(H,30,34).

What are the key properties of N-butyl-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide?

N-butyl-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide has a molecular weight of 575.73 g/mol, XLogP of 3.74, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide is sourced from PubChem (CID 132744657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).