[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-benzamidoacetate

C26H26N2O6 — CID 40855284

About [2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-benzamidoacetate

[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-benzamidoacetate (PubChem CID 40855284) has the molecular formula C26H26N2O6 and a molecular weight of 462.50 g/mol. Its IUPAC name is [2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-benzamidoacetate.

Molecular Properties

• Compound Name: [2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-benzamidoacetate
• PubChem CID: 40855284
• Molecular Formula: C26H26N2O6
• Molecular Weight: 462.50 g/mol
• Exact Mass: 462.18
• IUPAC Name: [2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-benzamidoacetate
• SMILES: Cc1cc(C(=O)COC(=O)CNC(=O)c2ccccc2)c(C)n1C[C@H]1COc2ccccc2O1
• InChI: InChI=1S/C26H26N2O6/c1-17-12-21(18(2)28(17)14-20-15-32-23-10-6-7-11-24(23)34-20)22(29)16-33-25(30)13-27-26(31)19-8-4-3-5-9-19/h3-12,20H,13-16H2,1-2H3,(H,27,31)/t20-/m0/s1
• InChIKey: DZNQNNHJZFRXJB-FQEVSTJZSA-N
• XLogP: 3.10
• TPSA: 95.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.50
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-benzamidoacetate (CID 40855284) is [2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-benzamidoacetate.

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

The canonical SMILES for [2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-benzamidoacetate is Cc1cc(C(=O)COC(=O)CNC(=O)c2ccccc2)c(C)n1C[C@H]1COc2ccccc2O1.

What is the InChIKey of [2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-benzamidoacetate?

The InChIKey is DZNQNNHJZFRXJB-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H26N2O6/c1-17-12-21(18(2)28(17)14-20-15-32-23-10-6-7-11-24(23)34-20)22(29)16-33-25(30)13-27-26(31)19-8-4-3-5-9-19/h3-12,20H,13-16H2,1-2H3,(H,27,31)/t20-/m0/s1.

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

[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-benzamidoacetate has a molecular weight of 462.50 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-benzamidoacetate is sourced from PubChem (CID 40855284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).