tert-butyl N-[2-[3-[[4-[2-[2-[2-[2-[2-[2-[3-[5-[2-[(3-carbamoylbenzoyl)amino]benzimidazol-1-yl]pentylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]diazenyl]-4-hydroxyphenyl]ethyl]carbamate;methyl 3-[[1-[5-[3-[2-[2-[2-[2-[2-[2-[[4-[[2-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]diazenyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentyl]benzimidazol-2-yl]carbamoyl]benzoate

C111H147N17O27 — CID 161475620

About tert-butyl N-[2-[3-[[4-[2-[2-[2-[2-[2-[2-[3-[5-[2-[(3-carbamoylbenzoyl)amino]benzimidazol-1-yl]pentylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]diazenyl]-4-hydroxyphenyl]ethyl]carbamate;methyl 3-[[1-[5-[3-[2-[2-[2-[2-[2-[2-[[4-[[2-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]diazenyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentyl]benzimidazol-2-yl]carbamoyl]benzoate

tert-butyl N-[2-[3-[[4-[2-[2-[2-[2-[2-[2-[3-[5-[2-[(3-carbamoylbenzoyl)amino]benzimidazol-1-yl]pentylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]diazenyl]-4-hydroxyphenyl]ethyl]carbamate;methyl 3-[[1-[5-[3-[2-[2-[2-[2-[2-[2-[[4-[[2-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]diazenyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentyl]benzimidazol-2-yl]carbamoyl]benzoate (PubChem CID 161475620) has the molecular formula C111H147N17O27 and a molecular weight of 2151.49 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[[4-[2-[2-[2-[2-[2-[2-[3-[5-[2-[(3-carbamoylbenzoyl)amino]benzimidazol-1-yl]pentylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]diazenyl]-4-hydroxyphenyl]ethyl]carbamate;methyl 3-[[1-[5-[3-[2-[2-[2-[2-[2-[2-[[4-[[2-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]diazenyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentyl]benzimidazol-2-yl]carbamoyl]benzoate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[3-[[4-[2-[2-[2-[2-[2-[2-[3-[5-[2-[(3-carbamoylbenzoyl)amino]benzimidazol-1-yl]pentylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]diazenyl]-4-hydroxyphenyl]ethyl]carbamate;methyl 3-[[1-[5-[3-[2-[2-[2-[2-[2-[2-[[4-[[2-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]diazenyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentyl]benzimidazol-2-yl]carbamoyl]benzoate
• PubChem CID: 161475620
• Molecular Formula: C111H147N17O27
• Molecular Weight: 2151.49 g/mol
• Exact Mass: 2150.07
• IUPAC Name: tert-butyl N-[2-[3-[[4-[2-[2-[2-[2-[2-[2-[3-[5-[2-[(3-carbamoylbenzoyl)amino]benzimidazol-1-yl]pentylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]diazenyl]-4-hydroxyphenyl]ethyl]carbamate;methyl 3-[[1-[5-[3-[2-[2-[2-[2-[2-[2-[[4-[[2-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]diazenyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentyl]benzimidazol-2-yl]carbamoyl]benzoate
• SMILES: CC(C)(C)OC(=O)NCCc1ccc(O)c(/N=N/c2ccc(C(=O)NCCOCCOCCOCCOCCOCCOCCC(=O)NCCCCCn3c(NC(=O)c4cccc(C(N)=O)c4)nc4ccccc43)cc2)c1.COC(=O)c1cccc(C(=O)Nc2nc3ccccc3n2CCCCCNC(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)c2ccc(/N=N/c3cc(CCNC(=O)OC(C)(C)C)ccc3O)cc2)c1
• InChI: InChI=1S/C56H74N8O14.C55H73N9O13/c1-56(2,3)78-55(70)59-24-21-41-15-20-49(65)47(39-41)63-62-45-18-16-42(17-19-45)51(67)58-25-28-73-30-32-75-34-36-77-38-37-76-35-33-74-31-29-72-27-22-50(66)57-23-8-5-9-26-64-48-14-7-6-13-46(48)60-54(64)61-52(68)43-11-10-12-44(40-43)53(69)71-4;1-55(2,3)77-54(70)59-23-20-40-14-19-48(65)46(38-40)63-62-44-17-15-41(16-18-44)51(68)58-24-27-72-29-31-74-33-35-76-37-36-75-34-32-73-30-28-71-26-21-49(66)57-22-7-4-8-25-64-47-13-6-5-12-45(47)60-53(64)61-52(69)43-11-9-10-42(39-43)50(56)67/h6-7,10-20,39-40,65H,5,8-9,21-38H2,1-4H3,(H,57,66)(H,58,67)(H,59,70)(H,60,61,68);5-6,9-19,38-39,65H,4,7-8,20-37H2,1-3H3,(H2,56,67)(H,57,66)(H,58,68)(H,59,70)(H,60,61,69)/b2*63-62+
• InChIKey: WDRCQCIROGHYDR-NOXJBXHRSA-N
• XLogP: 14.25
• TPSA: 556.95 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 35
• Rotatable Bonds: 72
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2151.49
LogP ≤ 5	14.25
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[[4-[2-[2-[2-[2-[2-[2-[3-[5-[2-[(3-carbamoylbenzoyl)amino]benzimidazol-1-yl]pentylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]diazenyl]-4-hydroxyphenyl]ethyl]carbamate;methyl 3-[[1-[5-[3-[2-[2-[2-[2-[2-[2-[[4-[[2-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]diazenyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentyl]benzimidazol-2-yl]carbamoyl]benzoate?

The IUPAC name of tert-butyl N-[2-[3-[[4-[2-[2-[2-[2-[2-[2-[3-[5-[2-[(3-carbamoylbenzoyl)amino]benzimidazol-1-yl]pentylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]diazenyl]-4-hydroxyphenyl]ethyl]carbamate;methyl 3-[[1-[5-[3-[2-[2-[2-[2-[2-[2-[[4-[[2-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]diazenyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentyl]benzimidazol-2-yl]carbamoyl]benzoate (CID 161475620) is tert-butyl N-[2-[3-[[4-[2-[2-[2-[2-[2-[2-[3-[5-[2-[(3-carbamoylbenzoyl)amino]benzimidazol-1-yl]pentylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]diazenyl]-4-hydroxyphenyl]ethyl]carbamate;methyl 3-[[1-[5-[3-[2-[2-[2-[2-[2-[2-[[4-[[2-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]diazenyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentyl]benzimidazol-2-yl]carbamoyl]benzoate.

What is the SMILES notation for tert-butyl N-[2-[3-[[4-[2-[2-[2-[2-[2-[2-[3-[5-[2-[(3-carbamoylbenzoyl)amino]benzimidazol-1-yl]pentylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]diazenyl]-4-hydroxyphenyl]ethyl]carbamate;methyl 3-[[1-[5-[3-[2-[2-[2-[2-[2-[2-[[4-[[2-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]diazenyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentyl]benzimidazol-2-yl]carbamoyl]benzoate?

The canonical SMILES for tert-butyl N-[2-[3-[[4-[2-[2-[2-[2-[2-[2-[3-[5-[2-[(3-carbamoylbenzoyl)amino]benzimidazol-1-yl]pentylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]diazenyl]-4-hydroxyphenyl]ethyl]carbamate;methyl 3-[[1-[5-[3-[2-[2-[2-[2-[2-[2-[[4-[[2-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]diazenyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentyl]benzimidazol-2-yl]carbamoyl]benzoate is CC(C)(C)OC(=O)NCCc1ccc(O)c(/N=N/c2ccc(C(=O)NCCOCCOCCOCCOCCOCCOCCC(=O)NCCCCCn3c(NC(=O)c4cccc(C(N)=O)c4)nc4ccccc43)cc2)c1.COC(=O)c1cccc(C(=O)Nc2nc3ccccc3n2CCCCCNC(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)c2ccc(/N=N/c3cc(CCNC(=O)OC(C)(C)C)ccc3O)cc2)c1.

What is the InChIKey of tert-butyl N-[2-[3-[[4-[2-[2-[2-[2-[2-[2-[3-[5-[2-[(3-carbamoylbenzoyl)amino]benzimidazol-1-yl]pentylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]diazenyl]-4-hydroxyphenyl]ethyl]carbamate;methyl 3-[[1-[5-[3-[2-[2-[2-[2-[2-[2-[[4-[[2-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]diazenyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentyl]benzimidazol-2-yl]carbamoyl]benzoate?

The InChIKey is WDRCQCIROGHYDR-NOXJBXHRSA-N. The full InChI is InChI=1S/C56H74N8O14.C55H73N9O13/c1-56(2,3)78-55(70)59-24-21-41-15-20-49(65)47(39-41)63-62-45-18-16-42(17-19-45)51(67)58-25-28-73-30-32-75-34-36-77-38-37-76-35-33-74-31-29-72-27-22-50(66)57-23-8-5-9-26-64-48-14-7-6-13-46(48)60-54(64)61-52(68)43-11-10-12-44(40-43)53(69)71-4;1-55(2,3)77-54(70)59-23-20-40-14-19-48(65)46(38-40)63-62-44-17-15-41(16-18-44)51(68)58-24-27-72-29-31-74-33-35-76-37-36-75-34-32-73-30-28-71-26-21-49(66)57-22-7-4-8-25-64-47-13-6-5-12-45(47)60-53(64)61-52(69)43-11-9-10-42(39-43)50(56)67/h6-7,10-20,39-40,65H,5,8-9,21-38H2,1-4H3,(H,57,66)(H,58,67)(H,59,70)(H,60,61,68);5-6,9-19,38-39,65H,4,7-8,20-37H2,1-3H3,(H2,56,67)(H,57,66)(H,58,68)(H,59,70)(H,60,61,69)/b2*63-62+.

What are the key properties of tert-butyl N-[2-[3-[[4-[2-[2-[2-[2-[2-[2-[3-[5-[2-[(3-carbamoylbenzoyl)amino]benzimidazol-1-yl]pentylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]diazenyl]-4-hydroxyphenyl]ethyl]carbamate;methyl 3-[[1-[5-[3-[2-[2-[2-[2-[2-[2-[[4-[[2-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]diazenyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentyl]benzimidazol-2-yl]carbamoyl]benzoate?

tert-butyl N-[2-[3-[[4-[2-[2-[2-[2-[2-[2-[3-[5-[2-[(3-carbamoylbenzoyl)amino]benzimidazol-1-yl]pentylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]diazenyl]-4-hydroxyphenyl]ethyl]carbamate;methyl 3-[[1-[5-[3-[2-[2-[2-[2-[2-[2-[[4-[[2-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]diazenyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentyl]benzimidazol-2-yl]carbamoyl]benzoate has a molecular weight of 2151.49 g/mol, XLogP of 14.25, 72 rotatable bonds, 11 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[3-[[4-[2-[2-[2-[2-[2-[2-[3-[5-[2-[(3-carbamoylbenzoyl)amino]benzimidazol-1-yl]pentylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]diazenyl]-4-hydroxyphenyl]ethyl]carbamate;methyl 3-[[1-[5-[3-[2-[2-[2-[2-[2-[2-[[4-[[2-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]diazenyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentyl]benzimidazol-2-yl]carbamoyl]benzoate is sourced from PubChem (CID 161475620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).