1-N-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]-4-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzene-1,4-dicarboxamide

C42H48N8O9 — CID 163266022

About 1-N-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]-4-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzene-1,4-dicarboxamide

1-N-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]-4-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzene-1,4-dicarboxamide (PubChem CID 163266022) has the molecular formula C42H48N8O9 and a molecular weight of 808.89 g/mol. Its IUPAC name is 1-N-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]-4-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzene-1,4-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]-4-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzene-1,4-dicarboxamide
• PubChem CID: 163266022
• Molecular Formula: C42H48N8O9
• Molecular Weight: 808.89 g/mol
• Exact Mass: 808.35
• IUPAC Name: 1-N-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]-4-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzene-1,4-dicarboxamide
• SMILES: C[C@H]1CCCN1Cc1nc2ccc(NC(=O)c3ccc(C(=O)NCCOCCOCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)cc2[nH]1
• InChI: InChI=1S/C42H48N8O9/c1-26-4-3-17-49(26)25-35-46-31-12-11-29(24-33(31)47-35)45-39(53)28-9-7-27(8-10-28)38(52)44-16-19-58-21-23-59-22-20-57-18-15-43-32-6-2-5-30-37(32)42(56)50(41(30)55)34-13-14-36(51)48-40(34)54/h2,5-12,24,26,34,43H,3-4,13-23,25H2,1H3,(H,44,52)(H,45,53)(H,46,47)(H,48,51,54)/t26-,34?/m0/s1
• InChIKey: ABIJXLIORCSMOD-KAWNSFPOSA-N
• XLogP: 3.09
• TPSA: 213.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.89
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]-4-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzene-1,4-dicarboxamide?

The IUPAC name of 1-N-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]-4-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzene-1,4-dicarboxamide (CID 163266022) is 1-N-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]-4-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzene-1,4-dicarboxamide.

What is the SMILES notation for 1-N-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]-4-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzene-1,4-dicarboxamide?

The canonical SMILES for 1-N-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]-4-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzene-1,4-dicarboxamide is C[C@H]1CCCN1Cc1nc2ccc(NC(=O)c3ccc(C(=O)NCCOCCOCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)cc2[nH]1.

What is the InChIKey of 1-N-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]-4-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzene-1,4-dicarboxamide?

The InChIKey is ABIJXLIORCSMOD-KAWNSFPOSA-N. The full InChI is InChI=1S/C42H48N8O9/c1-26-4-3-17-49(26)25-35-46-31-12-11-29(24-33(31)47-35)45-39(53)28-9-7-27(8-10-28)38(52)44-16-19-58-21-23-59-22-20-57-18-15-43-32-6-2-5-30-37(32)42(56)50(41(30)55)34-13-14-36(51)48-40(34)54/h2,5-12,24,26,34,43H,3-4,13-23,25H2,1H3,(H,44,52)(H,45,53)(H,46,47)(H,48,51,54)/t26-,34?/m0/s1.

What are the key properties of 1-N-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]-4-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzene-1,4-dicarboxamide?

1-N-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]-4-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzene-1,4-dicarboxamide has a molecular weight of 808.89 g/mol, XLogP of 3.09, 19 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]-4-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 163266022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).