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

C28H39N3O7S — CID 132741057

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

2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide (PubChem CID 132741057) has the molecular formula C28H39N3O7S and a molecular weight of 561.70 g/mol. Its IUPAC name is 2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide.

Molecular Properties

• Compound Name: 2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
• PubChem CID: 132741057
• Molecular Formula: C28H39N3O7S
• Molecular Weight: 561.70 g/mol
• Exact Mass: 561.25
• IUPAC Name: 2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
• SMILES: CCC(C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O
• InChI: InChI=1S/C28H39N3O7S/c1-6-24(28(33)29-17-20(2)3)30(18-21-9-7-10-23(15-21)36-4)27(32)11-8-14-31(39(5,34)35)22-12-13-25-26(16-22)38-19-37-25/h7,9-10,12-13,15-16,20,24H,6,8,11,14,17-19H2,1-5H3,(H,29,33)
• InChIKey: PTLXKFRVAYSFGR-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 114.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.70
LogP ≤ 5	3.55
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-(2-methylpropyl)butanamide?

The IUPAC name of 2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide (CID 132741057) is 2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide.

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

The canonical SMILES for 2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide is CCC(C(=O)NCC(C)C)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-(2-methylpropyl)butanamide?

The InChIKey is PTLXKFRVAYSFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O7S/c1-6-24(28(33)29-17-20(2)3)30(18-21-9-7-10-23(15-21)36-4)27(32)11-8-14-31(39(5,34)35)22-12-13-25-26(16-22)38-19-37-25/h7,9-10,12-13,15-16,20,24H,6,8,11,14,17-19H2,1-5H3,(H,29,33).

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

2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide has a molecular weight of 561.70 g/mol, XLogP of 3.55, 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-(2-methylpropyl)butanamide is sourced from PubChem (CID 132741057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).