[3-[4-[5-[1-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]phenyl]benzimidazol-5-yl]oxypentylamino]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl 2-methylpropanoate

C44H49N9O8 — CID 175590344

About [3-[4-[5-[1-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]phenyl]benzimidazol-5-yl]oxypentylamino]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl 2-methylpropanoate

[3-[4-[5-[1-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]phenyl]benzimidazol-5-yl]oxypentylamino]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl 2-methylpropanoate (PubChem CID 175590344) has the molecular formula C44H49N9O8 and a molecular weight of 831.93 g/mol. Its IUPAC name is [3-[4-[5-[1-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]phenyl]benzimidazol-5-yl]oxypentylamino]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl 2-methylpropanoate.

Molecular Properties

• Compound Name: [3-[4-[5-[1-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]phenyl]benzimidazol-5-yl]oxypentylamino]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl 2-methylpropanoate
• PubChem CID: 175590344
• Molecular Formula: C44H49N9O8
• Molecular Weight: 831.93 g/mol
• Exact Mass: 831.37
• IUPAC Name: [3-[4-[5-[1-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]phenyl]benzimidazol-5-yl]oxypentylamino]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl 2-methylpropanoate
• SMILES: CC(C)C(=O)OCN1C(=O)CCC(N2C(=O)c3cccc(NCCCCCOc4ccc5c(c4)ncn5-c4ccc(NC(=O)Nc5cc(C(C)(C)C)[nH]n5)cc4)c3C2=O)C1=O
• InChI: InChI=1S/C44H49N9O8/c1-26(2)42(58)61-25-52-37(54)19-18-34(40(52)56)53-39(55)30-10-9-11-31(38(30)41(53)57)45-20-7-6-8-21-60-29-16-17-33-32(22-29)46-24-51(33)28-14-12-27(13-15-28)47-43(59)48-36-23-35(49-50-36)44(3,4)5/h9-17,22-24,26,34,45H,6-8,18-21,25H2,1-5H3,(H3,47,48,49,50,59)
• InChIKey: QCIWLMBFPUEOEG-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 209.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	831.93
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	4
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 [3-[4-[5-[1-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]phenyl]benzimidazol-5-yl]oxypentylamino]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl 2-methylpropanoate?

The IUPAC name of [3-[4-[5-[1-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]phenyl]benzimidazol-5-yl]oxypentylamino]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl 2-methylpropanoate (CID 175590344) is [3-[4-[5-[1-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]phenyl]benzimidazol-5-yl]oxypentylamino]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl 2-methylpropanoate.

What is the SMILES notation for [3-[4-[5-[1-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]phenyl]benzimidazol-5-yl]oxypentylamino]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl 2-methylpropanoate?

The canonical SMILES for [3-[4-[5-[1-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]phenyl]benzimidazol-5-yl]oxypentylamino]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl 2-methylpropanoate is CC(C)C(=O)OCN1C(=O)CCC(N2C(=O)c3cccc(NCCCCCOc4ccc5c(c4)ncn5-c4ccc(NC(=O)Nc5cc(C(C)(C)C)[nH]n5)cc4)c3C2=O)C1=O.

What is the InChIKey of [3-[4-[5-[1-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]phenyl]benzimidazol-5-yl]oxypentylamino]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl 2-methylpropanoate?

The InChIKey is QCIWLMBFPUEOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H49N9O8/c1-26(2)42(58)61-25-52-37(54)19-18-34(40(52)56)53-39(55)30-10-9-11-31(38(30)41(53)57)45-20-7-6-8-21-60-29-16-17-33-32(22-29)46-24-51(33)28-14-12-27(13-15-28)47-43(59)48-36-23-35(49-50-36)44(3,4)5/h9-17,22-24,26,34,45H,6-8,18-21,25H2,1-5H3,(H3,47,48,49,50,59).

What are the key properties of [3-[4-[5-[1-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]phenyl]benzimidazol-5-yl]oxypentylamino]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl 2-methylpropanoate?

[3-[4-[5-[1-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]phenyl]benzimidazol-5-yl]oxypentylamino]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl 2-methylpropanoate has a molecular weight of 831.93 g/mol, XLogP of 6.62, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[5-[1-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]phenyl]benzimidazol-5-yl]oxypentylamino]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 175590344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).