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

C44H52N8O10 — CID 167039502

About 1-N-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzene-1,4-dicarboxamide (PubChem CID 167039502) has the molecular formula C44H52N8O10 and a molecular weight of 852.95 g/mol. Its IUPAC name is 1-N-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzene-1,4-dicarboxamide
• PubChem CID: 167039502
• Molecular Formula: C44H52N8O10
• Molecular Weight: 852.95 g/mol
• Exact Mass: 852.38
• IUPAC Name: 1-N-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]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)NCCOCCOCCOCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)cc2[nH]1
• InChI: InChI=1S/C44H52N8O10/c1-28-4-3-17-51(28)27-37-48-33-12-11-31(26-35(33)49-37)47-41(55)30-9-7-29(8-10-30)40(54)46-16-19-60-21-23-62-25-24-61-22-20-59-18-15-45-34-6-2-5-32-39(34)44(58)52(43(32)57)36-13-14-38(53)50-42(36)56/h2,5-12,26,28,36,45H,3-4,13-25,27H2,1H3,(H,46,54)(H,47,55)(H,48,49)(H,50,53,56)/t28-,36?/m0/s1
• InChIKey: FHBSOECYMQSUNF-IKAFLCQNSA-N
• XLogP: 3.11
• TPSA: 222.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.95
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzene-1,4-dicarboxamide (CID 167039502) is 1-N-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]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)NCCOCCOCCOCCOCCNc4cccc5c4C(=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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzene-1,4-dicarboxamide?

The InChIKey is FHBSOECYMQSUNF-IKAFLCQNSA-N. The full InChI is InChI=1S/C44H52N8O10/c1-28-4-3-17-51(28)27-37-48-33-12-11-31(26-35(33)49-37)47-41(55)30-9-7-29(8-10-30)40(54)46-16-19-60-21-23-62-25-24-61-22-20-59-18-15-45-34-6-2-5-32-39(34)44(58)52(43(32)57)36-13-14-38(53)50-42(36)56/h2,5-12,26,28,36,45H,3-4,13-25,27H2,1H3,(H,46,54)(H,47,55)(H,48,49)(H,50,53,56)/t28-,36?/m0/s1.

What are the key properties of 1-N-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]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 852.95 g/mol, XLogP of 3.11, 22 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]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 167039502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).