[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate

C28H32N2O8S — CID 2479017

About [2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate

[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate (PubChem CID 2479017) has the molecular formula C28H32N2O8S and a molecular weight of 556.64 g/mol. Its IUPAC name is [2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate.

Molecular Properties

• Compound Name: [2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate
• PubChem CID: 2479017
• Molecular Formula: C28H32N2O8S
• Molecular Weight: 556.64 g/mol
• Exact Mass: 556.19
• IUPAC Name: [2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate
• SMILES: COc1ccc(-n2c(C)cc(C(=O)COC(=O)[C@@H](NS(=O)(=O)c3ccc4c(c3)OCCO4)C(C)C)c2C)cc1
• InChI: InChI=1S/C28H32N2O8S/c1-17(2)27(29-39(33,34)22-10-11-25-26(15-22)37-13-12-36-25)28(32)38-16-24(31)23-14-18(3)30(19(23)4)20-6-8-21(35-5)9-7-20/h6-11,14-15,17,27,29H,12-13,16H2,1-5H3/t27-/m0/s1
• InChIKey: AZSCUUHHQGEVNA-MHZLTWQESA-N
• XLogP: 3.60
• TPSA: 122.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.64
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate?

The IUPAC name of [2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate (CID 2479017) is [2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate.

What is the SMILES notation for [2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate?

The canonical SMILES for [2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate is COc1ccc(-n2c(C)cc(C(=O)COC(=O)[C@@H](NS(=O)(=O)c3ccc4c(c3)OCCO4)C(C)C)c2C)cc1.

What is the InChIKey of [2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate?

The InChIKey is AZSCUUHHQGEVNA-MHZLTWQESA-N. The full InChI is InChI=1S/C28H32N2O8S/c1-17(2)27(29-39(33,34)22-10-11-25-26(15-22)37-13-12-36-25)28(32)38-16-24(31)23-14-18(3)30(19(23)4)20-6-8-21(35-5)9-7-20/h6-11,14-15,17,27,29H,12-13,16H2,1-5H3/t27-/m0/s1.

What are the key properties of [2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate?

[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate has a molecular weight of 556.64 g/mol, XLogP of 3.60, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate is sourced from PubChem (CID 2479017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).