4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-3H-indol-2-yl]-N-[2-[2-[[1-[3-[[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl]triazol-4-yl]methoxy]ethoxy]ethyl]-N-methylbenzamide

C76H77N15O6 — CID 149065732

IUPAC4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-3H-indol-2-yl]-N-[2-[2-[[1-[3-[[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl]triazol-4-yl]methoxy]ethoxy]ethyl]-N-methylbenzamide
SMILESCN(C)CCCOc1ccc(-c2nc3cc(-c4ccc5[nH]c(-c6ccc(C(=O)NCCCn7cc(COCCOCCN(C)C(=O)c8ccc(C9=Nc%10cc(-c%11ccc%12[nH]c(-c%13ccc(C(=O)NCCN(C)C)cc%13)nc%12c%11)ccc%10C9)cc8)nn7)cc6)nc5c4)ccc3[nH]2)cc1
InChIInChI=1S/C76H77N15O6/c1-88(2)34-7-38-97-62-27-22-52(23-28-62)73-82-65-31-26-59(45-70(65)85-73)58-25-30-64-69(44-58)84-71(81-64)50-10-14-53(15-11-50)74(92)77-32-6-35-91-47-61(86-87-91)48-96-41-40-95-39-37-90(5)76(94)55-18-8-49(9-19-55)66-46-60-21-20-56(42-67(60)79-66)57-24-29-63-68(43-57)83-72(80-63)51-12-16-54(17-13-51)75(93)78-33-36-89(3)4/h8-31,42-45,47H,6-7,32-41,46,48H2,1-5H3,(H,77,92)(H,78,93)(H,80,83)(H,81,84)(H,82,85)
InChIKeyQMSLYAIPUAXRPP-UHFFFAOYSA-N
MW1296.55 g/mol
LogP11.67
Rot. Bonds29

About 4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-3H-indol-2-yl]-N-[2-[2-[[1-[3-[[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl]triazol-4-yl]methoxy]ethoxy]ethyl]-N-methylbenzamide

4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-3H-indol-2-yl]-N-[2-[2-[[1-[3-[[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl]triazol-4-yl]methoxy]ethoxy]ethyl]-N-methylbenzamide (PubChem CID 149065732) has the molecular formula C76H77N15O6 and a molecular weight of 1296.55 g/mol. Its IUPAC name is 4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-3H-indol-2-yl]-N-[2-[2-[[1-[3-[[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl]triazol-4-yl]methoxy]ethoxy]ethyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-3H-indol-2-yl]-N-[2-[2-[[1-[3-[[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl]triazol-4-yl]methoxy]ethoxy]ethyl]-N-methylbenzamide
PubChem CID149065732
Molecular FormulaC76H77N15O6
Molecular Weight1296.55 g/mol
Exact Mass1295.62
IUPAC Name4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-3H-indol-2-yl]-N-[2-[2-[[1-[3-[[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl]triazol-4-yl]methoxy]ethoxy]ethyl]-N-methylbenzamide
SMILESCN(C)CCCOc1ccc(-c2nc3cc(-c4ccc5[nH]c(-c6ccc(C(=O)NCCCn7cc(COCCOCCN(C)C(=O)c8ccc(C9=Nc%10cc(-c%11ccc%12[nH]c(-c%13ccc(C(=O)NCCN(C)C)cc%13)nc%12c%11)ccc%10C9)cc8)nn7)cc6)nc5c4)ccc3[nH]2)cc1
InChIInChI=1S/C76H77N15O6/c1-88(2)34-7-38-97-62-27-22-52(23-28-62)73-82-65-31-26-59(45-70(65)85-73)58-25-30-64-69(44-58)84-71(81-64)50-10-14-53(15-11-50)74(92)77-32-6-35-91-47-61(86-87-91)48-96-41-40-95-39-37-90(5)76(94)55-18-8-49(9-19-55)66-46-60-21-20-56(42-67(60)79-66)57-24-29-63-68(43-57)83-72(80-63)51-12-16-54(17-13-51)75(93)78-33-36-89(3)4/h8-31,42-45,47H,6-7,32-41,46,48H2,1-5H3,(H,77,92)(H,78,93)(H,80,83)(H,81,84)(H,82,85)
InChIKeyQMSLYAIPUAXRPP-UHFFFAOYSA-N
XLogP11.67
TPSA241.79 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds29
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001296.55
LogP ≤ 511.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-3H-indol-2-yl]-N-[2-[2-[[1-[3-[[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl]triazol-4-yl]methoxy]ethoxy]ethyl]-N-methylbenzamide with MolForge

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Related Compounds

2-[4-[[1-(2-fluoroethyl)triazol-4-yl]methoxy]phenyl]-1H-benzimidazole-4-carboxamide
CID 76314091
N-[5-(1H-benzimidazol-2-yl)-2,4-dimethylphenyl]-4-(pyridin-2-ylmethoxy)benzamide
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6-(4,5-dihydro-1H-imidazol-2-yl)-2-[5-[[4-[[4-[[1-[[5-[6-(4,5-dihydro-1H-imidazol-2-yl)-1H-benzimidazol-2-yl]furan-2-yl]methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]methyl]furan-2-yl]-1H-benzimidazole;dihydrochloride
CID 155554457
US11053243, Example 213
CID 67949560
2-[5-[[4-[[1-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)furan-2-yl]methyl]triazol-4-yl]methoxymethyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide;dihydrochloride
CID 155515091
2-[5-[[4-[[4-[4-[[1-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)furan-2-yl]methyl]triazol-4-yl]methoxy]phenyl]phenoxy]methyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide;dihydrochloride
CID 155521630
6-(4,5-dihydro-1H-imidazol-2-yl)-2-[5-[[4-[[1-[[5-[6-(4,5-dihydro-1H-imidazol-2-yl)-1H-benzimidazol-2-yl]furan-2-yl]methyl]triazol-4-yl]methoxymethyl]triazol-1-yl]methyl]furan-2-yl]-1H-benzimidazole;dihydrochloride
CID 155529917
N'-propan-2-yl-2-[5-[[4-[[1-[[5-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]furan-2-yl]methyl]triazol-4-yl]methoxymethyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide;dihydrochloride
CID 155535455
6-fluoro-2-[5-[[4-[[4-[4-[[1-[[5-(6-fluoro-1H-benzimidazol-2-yl)furan-2-yl]methyl]triazol-4-yl]methoxy]phenyl]phenoxy]methyl]triazol-1-yl]methyl]furan-2-yl]-1H-benzimidazole
CID 155542473
N'-propan-2-yl-2-[5-[[4-[[4-[[1-[[5-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]furan-2-yl]methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide;dihydrochloride
CID 155548507
2-[5-[[4-[[4-[[1-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)furan-2-yl]methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide;dihydrochloride
CID 155566870
N'-propan-2-yl-2-[5-[[4-[[4-[4-[[1-[[5-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]furan-2-yl]methyl]triazol-4-yl]methoxy]phenyl]phenoxy]methyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide;dihydrochloride
CID 155567992

Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-3H-indol-2-yl]-N-[2-[2-[[1-[3-[[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl]triazol-4-yl]methoxy]ethoxy]ethyl]-N-methylbenzamide?
The IUPAC name of 4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-3H-indol-2-yl]-N-[2-[2-[[1-[3-[[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl]triazol-4-yl]methoxy]ethoxy]ethyl]-N-methylbenzamide (CID 149065732) is 4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-3H-indol-2-yl]-N-[2-[2-[[1-[3-[[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl]triazol-4-yl]methoxy]ethoxy]ethyl]-N-methylbenzamide.
What is the SMILES notation for 4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-3H-indol-2-yl]-N-[2-[2-[[1-[3-[[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl]triazol-4-yl]methoxy]ethoxy]ethyl]-N-methylbenzamide?
The canonical SMILES for 4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-3H-indol-2-yl]-N-[2-[2-[[1-[3-[[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl]triazol-4-yl]methoxy]ethoxy]ethyl]-N-methylbenzamide is CN(C)CCCOc1ccc(-c2nc3cc(-c4ccc5[nH]c(-c6ccc(C(=O)NCCCn7cc(COCCOCCN(C)C(=O)c8ccc(C9=Nc%10cc(-c%11ccc%12[nH]c(-c%13ccc(C(=O)NCCN(C)C)cc%13)nc%12c%11)ccc%10C9)cc8)nn7)cc6)nc5c4)ccc3[nH]2)cc1.
What is the InChIKey of 4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-3H-indol-2-yl]-N-[2-[2-[[1-[3-[[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl]triazol-4-yl]methoxy]ethoxy]ethyl]-N-methylbenzamide?
The InChIKey is QMSLYAIPUAXRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H77N15O6/c1-88(2)34-7-38-97-62-27-22-52(23-28-62)73-82-65-31-26-59(45-70(65)85-73)58-25-30-64-69(44-58)84-71(81-64)50-10-14-53(15-11-50)74(92)77-32-6-35-91-47-61(86-87-91)48-96-41-40-95-39-37-90(5)76(94)55-18-8-49(9-19-55)66-46-60-21-20-56(42-67(60)79-66)57-24-29-63-68(43-57)83-72(80-63)51-12-16-54(17-13-51)75(93)78-33-36-89(3)4/h8-31,42-45,47H,6-7,32-41,46,48H2,1-5H3,(H,77,92)(H,78,93)(H,80,83)(H,81,84)(H,82,85).
What are the key properties of 4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-3H-indol-2-yl]-N-[2-[2-[[1-[3-[[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl]triazol-4-yl]methoxy]ethoxy]ethyl]-N-methylbenzamide?
4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-3H-indol-2-yl]-N-[2-[2-[[1-[3-[[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl]triazol-4-yl]methoxy]ethoxy]ethyl]-N-methylbenzamide has a molecular weight of 1296.55 g/mol, XLogP of 11.67, 29 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-3H-indol-2-yl]-N-[2-[2-[[1-[3-[[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl]triazol-4-yl]methoxy]ethoxy]ethyl]-N-methylbenzamide is sourced from PubChem (CID 149065732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).