6-(cyclopropanecarbonylamino)-4-[3-[1-[2-[3-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-1,2,4-triazol-3-yl]-2-methoxyanilino]-N-methylpyridazine-3-carboxamide

C47H58N12O13 — CID 170928311

About 6-(cyclopropanecarbonylamino)-4-[3-[1-[2-[3-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-1,2,4-triazol-3-yl]-2-methoxyanilino]-N-methylpyridazine-3-carboxamide

6-(cyclopropanecarbonylamino)-4-[3-[1-[2-[3-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-1,2,4-triazol-3-yl]-2-methoxyanilino]-N-methylpyridazine-3-carboxamide (PubChem CID 170928311) has the molecular formula C47H58N12O13 and a molecular weight of 999.05 g/mol. Its IUPAC name is 6-(cyclopropanecarbonylamino)-4-[3-[1-[2-[3-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-1,2,4-triazol-3-yl]-2-methoxyanilino]-N-methylpyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 6-(cyclopropanecarbonylamino)-4-[3-[1-[2-[3-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-1,2,4-triazol-3-yl]-2-methoxyanilino]-N-methylpyridazine-3-carboxamide
• PubChem CID: 170928311
• Molecular Formula: C47H58N12O13
• Molecular Weight: 999.05 g/mol
• Exact Mass: 998.42
• IUPAC Name: 6-(cyclopropanecarbonylamino)-4-[3-[1-[2-[3-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-1,2,4-triazol-3-yl]-2-methoxyanilino]-N-methylpyridazine-3-carboxamide
• SMILES: CNC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(CCNC(=O)CCOCCOCCOCCOCCOCCNc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)n2)c1OC
• InChI: InChI=1S/C47H58N12O13/c1-48-45(64)40-35(27-37(55-56-40)53-43(62)29-6-7-29)52-34-5-3-4-32(41(34)67-2)42-51-28-58(57-42)15-13-50-38(60)12-16-68-18-20-70-22-24-72-25-23-71-21-19-69-17-14-49-30-8-9-31-33(26-30)47(66)59(46(31)65)36-10-11-39(61)54-44(36)63/h3-5,8-9,26-29,36,49H,6-7,10-25H2,1-2H3,(H,48,64)(H,50,60)(H,54,61,63)(H2,52,53,55,62)
• InChIKey: QJCYXFCYPGKYTH-UHFFFAOYSA-N
• XLogP: 1.30
• TPSA: 306.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 30
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	999.05
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

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 6-(cyclopropanecarbonylamino)-4-[3-[1-[2-[3-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-1,2,4-triazol-3-yl]-2-methoxyanilino]-N-methylpyridazine-3-carboxamide?

The IUPAC name of 6-(cyclopropanecarbonylamino)-4-[3-[1-[2-[3-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-1,2,4-triazol-3-yl]-2-methoxyanilino]-N-methylpyridazine-3-carboxamide (CID 170928311) is 6-(cyclopropanecarbonylamino)-4-[3-[1-[2-[3-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-1,2,4-triazol-3-yl]-2-methoxyanilino]-N-methylpyridazine-3-carboxamide.

What is the SMILES notation for 6-(cyclopropanecarbonylamino)-4-[3-[1-[2-[3-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-1,2,4-triazol-3-yl]-2-methoxyanilino]-N-methylpyridazine-3-carboxamide?

The canonical SMILES for 6-(cyclopropanecarbonylamino)-4-[3-[1-[2-[3-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-1,2,4-triazol-3-yl]-2-methoxyanilino]-N-methylpyridazine-3-carboxamide is CNC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(CCNC(=O)CCOCCOCCOCCOCCOCCNc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)n2)c1OC.

What is the InChIKey of 6-(cyclopropanecarbonylamino)-4-[3-[1-[2-[3-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-1,2,4-triazol-3-yl]-2-methoxyanilino]-N-methylpyridazine-3-carboxamide?

The InChIKey is QJCYXFCYPGKYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H58N12O13/c1-48-45(64)40-35(27-37(55-56-40)53-43(62)29-6-7-29)52-34-5-3-4-32(41(34)67-2)42-51-28-58(57-42)15-13-50-38(60)12-16-68-18-20-70-22-24-72-25-23-71-21-19-69-17-14-49-30-8-9-31-33(26-30)47(66)59(46(31)65)36-10-11-39(61)54-44(36)63/h3-5,8-9,26-29,36,49H,6-7,10-25H2,1-2H3,(H,48,64)(H,50,60)(H,54,61,63)(H2,52,53,55,62).

What are the key properties of 6-(cyclopropanecarbonylamino)-4-[3-[1-[2-[3-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-1,2,4-triazol-3-yl]-2-methoxyanilino]-N-methylpyridazine-3-carboxamide?

6-(cyclopropanecarbonylamino)-4-[3-[1-[2-[3-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-1,2,4-triazol-3-yl]-2-methoxyanilino]-N-methylpyridazine-3-carboxamide has a molecular weight of 999.05 g/mol, XLogP of 1.30, 30 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(cyclopropanecarbonylamino)-4-[3-[1-[2-[3-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-1,2,4-triazol-3-yl]-2-methoxyanilino]-N-methylpyridazine-3-carboxamide is sourced from PubChem (CID 170928311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).