N-[3-[4-[2-[2-[2-[2-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propyl]-4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide

C79H84N16O8 — CID 138648964

IUPACN-[3-[4-[2-[2-[2-[2-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propyl]-4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide
SMILESCN(C)CCCOc1ccc(-c2nc3cc(-c4ccc5[nH]c(-c6ccc(C(=O)NCCCn7cc(COCCOCCOCCOCCN(C)C(=O)c8ccc(-c9nc%10cc(-c%11ccc%12[nH]c(-c%13ccc(C(=O)NCCN(C)C)cc%13)nc%12c%11)ccc%10[nH]9)cc8)nn7)cc6)nc5c4)ccc3[nH]2)cc1
InChIInChI=1S/C79H84N16O8/c1-92(2)34-7-38-103-64-26-20-55(21-27-64)76-85-68-31-25-62(49-72(68)89-76)60-23-29-65-69(47-60)86-73(82-65)52-8-14-56(15-9-52)77(96)80-32-6-35-95-50-63(90-91-95)51-102-45-44-101-43-42-100-41-40-99-39-37-94(5)79(98)58-18-12-54(13-19-58)75-84-67-30-24-61(48-71(67)88-75)59-22-28-66-70(46-59)87-74(83-66)53-10-16-57(17-11-53)78(97)81-33-36-93(3)4/h8-31,46-50H,6-7,32-45,51H2,1-5H3,(H,80,96)(H,81,97)(H,82,86)(H,83,87)(H,84,88)(H,85,89)
InChIKeyGVMZOCCANNOTJC-UHFFFAOYSA-N
MW1385.64 g/mol
LogP11.57
Rot. Bonds35

About N-[3-[4-[2-[2-[2-[2-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propyl]-4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide

N-[3-[4-[2-[2-[2-[2-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propyl]-4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide (PubChem CID 138648964) has the molecular formula C79H84N16O8 and a molecular weight of 1385.64 g/mol. Its IUPAC name is N-[3-[4-[2-[2-[2-[2-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propyl]-4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide.

Molecular Properties

Compound NameN-[3-[4-[2-[2-[2-[2-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propyl]-4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide
PubChem CID138648964
Molecular FormulaC79H84N16O8
Molecular Weight1385.64 g/mol
Exact Mass1384.67
IUPAC NameN-[3-[4-[2-[2-[2-[2-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propyl]-4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide
SMILESCN(C)CCCOc1ccc(-c2nc3cc(-c4ccc5[nH]c(-c6ccc(C(=O)NCCCn7cc(COCCOCCOCCOCCN(C)C(=O)c8ccc(-c9nc%10cc(-c%11ccc%12[nH]c(-c%13ccc(C(=O)NCCN(C)C)cc%13)nc%12c%11)ccc%10[nH]9)cc8)nn7)cc6)nc5c4)ccc3[nH]2)cc1
InChIInChI=1S/C79H84N16O8/c1-92(2)34-7-38-103-64-26-20-55(21-27-64)76-85-68-31-25-62(49-72(68)89-76)60-23-29-65-69(47-60)86-73(82-65)52-8-14-56(15-9-52)77(96)80-32-6-35-95-50-63(90-91-95)51-102-45-44-101-43-42-100-41-40-99-39-37-94(5)79(98)58-18-12-54(13-19-58)75-84-67-30-24-61(48-71(67)88-75)59-22-28-66-70(46-59)87-74(83-66)53-10-16-57(17-11-53)78(97)81-33-36-93(3)4/h8-31,46-50H,6-7,32-45,51H2,1-5H3,(H,80,96)(H,81,97)(H,82,86)(H,83,87)(H,84,88)(H,85,89)
InChIKeyGVMZOCCANNOTJC-UHFFFAOYSA-N
XLogP11.57
TPSA276.57 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds35
Heavy Atoms103
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001385.64
LogP ≤ 511.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[3-[4-[2-[2-[2-[2-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propyl]-4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[2-[2-[2-[2-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propyl]-4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide?
The IUPAC name of N-[3-[4-[2-[2-[2-[2-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propyl]-4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide (CID 138648964) is N-[3-[4-[2-[2-[2-[2-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propyl]-4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide.
What is the SMILES notation for N-[3-[4-[2-[2-[2-[2-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propyl]-4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide?
The canonical SMILES for N-[3-[4-[2-[2-[2-[2-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propyl]-4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide is CN(C)CCCOc1ccc(-c2nc3cc(-c4ccc5[nH]c(-c6ccc(C(=O)NCCCn7cc(COCCOCCOCCOCCN(C)C(=O)c8ccc(-c9nc%10cc(-c%11ccc%12[nH]c(-c%13ccc(C(=O)NCCN(C)C)cc%13)nc%12c%11)ccc%10[nH]9)cc8)nn7)cc6)nc5c4)ccc3[nH]2)cc1.
What is the InChIKey of N-[3-[4-[2-[2-[2-[2-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propyl]-4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide?
The InChIKey is GVMZOCCANNOTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H84N16O8/c1-92(2)34-7-38-103-64-26-20-55(21-27-64)76-85-68-31-25-62(49-72(68)89-76)60-23-29-65-69(47-60)86-73(82-65)52-8-14-56(15-9-52)77(96)80-32-6-35-95-50-63(90-91-95)51-102-45-44-101-43-42-100-41-40-99-39-37-94(5)79(98)58-18-12-54(13-19-58)75-84-67-30-24-61(48-71(67)88-75)59-22-28-66-70(46-59)87-74(83-66)53-10-16-57(17-11-53)78(97)81-33-36-93(3)4/h8-31,46-50H,6-7,32-45,51H2,1-5H3,(H,80,96)(H,81,97)(H,82,86)(H,83,87)(H,84,88)(H,85,89).
What are the key properties of N-[3-[4-[2-[2-[2-[2-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propyl]-4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide?
N-[3-[4-[2-[2-[2-[2-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propyl]-4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide has a molecular weight of 1385.64 g/mol, XLogP of 11.57, 35 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[2-[2-[2-[2-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propyl]-4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide is sourced from PubChem (CID 138648964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).