2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide

C27H37N3O7S — CID 132687434

About 2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide

2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide (PubChem CID 132687434) has the molecular formula C27H37N3O7S and a molecular weight of 547.67 g/mol. Its IUPAC name is 2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide.

Molecular Properties

• Compound Name: 2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
• PubChem CID: 132687434
• Molecular Formula: C27H37N3O7S
• Molecular Weight: 547.67 g/mol
• Exact Mass: 547.24
• IUPAC Name: 2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
• SMILES: CCCNC(=O)C(CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O
• InChI: InChI=1S/C27H37N3O7S/c1-5-14-28-27(32)23(6-2)29(18-20-9-7-10-22(16-20)35-3)26(31)11-8-15-30(38(4,33)34)21-12-13-24-25(17-21)37-19-36-24/h7,9-10,12-13,16-17,23H,5-6,8,11,14-15,18-19H2,1-4H3,(H,28,32)
• InChIKey: QAOPGPJZAIQZPF-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 114.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.67
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide?

The IUPAC name of 2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide (CID 132687434) is 2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide.

What is the SMILES notation for 2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide?

The canonical SMILES for 2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide is CCCNC(=O)C(CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O.

What is the InChIKey of 2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide?

The InChIKey is QAOPGPJZAIQZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O7S/c1-5-14-28-27(32)23(6-2)29(18-20-9-7-10-22(16-20)35-3)26(31)11-8-15-30(38(4,33)34)21-12-13-24-25(17-21)37-19-36-24/h7,9-10,12-13,16-17,23H,5-6,8,11,14-15,18-19H2,1-4H3,(H,28,32).

What are the key properties of 2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide?

2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide has a molecular weight of 547.67 g/mol, XLogP of 3.30, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide is sourced from PubChem (CID 132687434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).