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

C47H56N10O10 — CID 170426003

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

1-[2-[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]indazole-5-carboxamide (PubChem CID 170426003) has the molecular formula C47H56N10O10 and a molecular weight of 921.02 g/mol. Its IUPAC name is 1-[2-[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]indazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]indazole-5-carboxamide
• PubChem CID: 170426003
• Molecular Formula: C47H56N10O10
• Molecular Weight: 921.02 g/mol
• Exact Mass: 920.42
• IUPAC Name: 1-[2-[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]indazole-5-carboxamide
• SMILES: C[C@H]1CCCN1Cc1nc2ccc(NC(=O)c3ccc4c(cnn4CCNC(=O)CCOCCOCCOCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c3)cc2[nH]1
• InChI: InChI=1S/C47H56N10O10/c1-30-4-3-16-55(30)29-40-52-35-9-8-33(27-37(35)53-40)51-44(60)31-7-10-38-32(26-31)28-50-56(38)17-14-49-41(58)13-18-64-20-22-66-24-25-67-23-21-65-19-15-48-36-6-2-5-34-43(36)47(63)57(46(34)62)39-11-12-42(59)54-45(39)61/h2,5-10,26-28,30,39,48H,3-4,11-25,29H2,1H3,(H,49,58)(H,51,60)(H,52,53)(H,54,59,61)/t30-,39?/m0/s1
• InChIKey: TWRCLYFHNPHPMC-HQHHGIPJSA-N
• XLogP: 3.24
• TPSA: 240.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 24
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	921.02
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

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

The IUPAC name of 1-[2-[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]indazole-5-carboxamide (CID 170426003) is 1-[2-[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]indazole-5-carboxamide.

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

The canonical SMILES for 1-[2-[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]indazole-5-carboxamide is C[C@H]1CCCN1Cc1nc2ccc(NC(=O)c3ccc4c(cnn4CCNC(=O)CCOCCOCCOCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c3)cc2[nH]1.

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

The InChIKey is TWRCLYFHNPHPMC-HQHHGIPJSA-N. The full InChI is InChI=1S/C47H56N10O10/c1-30-4-3-16-55(30)29-40-52-35-9-8-33(27-37(35)53-40)51-44(60)31-7-10-38-32(26-31)28-50-56(38)17-14-49-41(58)13-18-64-20-22-66-24-25-67-23-21-65-19-15-48-36-6-2-5-34-43(36)47(63)57(46(34)62)39-11-12-42(59)54-45(39)61/h2,5-10,26-28,30,39,48H,3-4,11-25,29H2,1H3,(H,49,58)(H,51,60)(H,52,53)(H,54,59,61)/t30-,39?/m0/s1.

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

1-[2-[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]indazole-5-carboxamide has a molecular weight of 921.02 g/mol, XLogP of 3.24, 24 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]indazole-5-carboxamide is sourced from PubChem (CID 170426003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).