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

C75H76N16O6 — CID 138648899

About N-[3-[4-[2-[2-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]-methylamino]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-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]-methylamino]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 138648899) has the molecular formula C75H76N16O6 and a molecular weight of 1297.54 g/mol. Its IUPAC name is N-[3-[4-[2-[2-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]-methylamino]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 Name: N-[3-[4-[2-[2-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]-methylamino]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: 138648899
• Molecular Formula: C75H76N16O6
• Molecular Weight: 1297.54 g/mol
• Exact Mass: 1296.61
• IUPAC Name: N-[3-[4-[2-[2-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]-methylamino]ethoxy]ethoxymethyl]triazol-1-yl]propyl]-4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide
• SMILES: CN(C)CCCOc1ccc(-c2nc3cc(-c4ccc5[nH]c(-c6ccc(C(=O)NCCCn7cc(COCCOCCN(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
• InChI: InChI=1S/C75H76N16O6/c1-88(2)34-7-38-97-60-26-20-51(21-27-60)72-81-64-31-25-58(45-68(64)85-72)56-23-29-61-65(43-56)82-69(78-61)48-8-14-52(15-9-48)73(92)76-32-6-35-91-46-59(86-87-91)47-96-41-40-95-39-37-90(5)75(94)54-18-12-50(13-19-54)71-80-63-30-24-57(44-67(63)84-71)55-22-28-62-66(42-55)83-70(79-62)49-10-16-53(17-11-49)74(93)77-33-36-89(3)4/h8-31,42-46H,6-7,32-41,47H2,1-5H3,(H,76,92)(H,77,93)(H,78,82)(H,79,83)(H,80,84)(H,81,85)
• InChIKey: HWJOQIANLHJASD-UHFFFAOYSA-N
• XLogP: 11.53
• TPSA: 258.11 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 29
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1297.54
LogP ≤ 5	11.53
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[2-[2-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]-methylamino]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-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]-methylamino]ethoxy]ethoxymethyl]triazol-1-yl]propyl]-4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide (CID 138648899) is N-[3-[4-[2-[2-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]-methylamino]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-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]-methylamino]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-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]-methylamino]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(COCCOCCN(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-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]-methylamino]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 HWJOQIANLHJASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H76N16O6/c1-88(2)34-7-38-97-60-26-20-51(21-27-60)72-81-64-31-25-58(45-68(64)85-72)56-23-29-61-65(43-56)82-69(78-61)48-8-14-52(15-9-48)73(92)76-32-6-35-91-46-59(86-87-91)47-96-41-40-95-39-37-90(5)75(94)54-18-12-50(13-19-54)71-80-63-30-24-57(44-67(63)84-71)55-22-28-62-66(42-55)83-70(79-62)49-10-16-53(17-11-49)74(93)77-33-36-89(3)4/h8-31,42-46H,6-7,32-41,47H2,1-5H3,(H,76,92)(H,77,93)(H,78,82)(H,79,83)(H,80,84)(H,81,85).

What are the key properties of N-[3-[4-[2-[2-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]-methylamino]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-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]-methylamino]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 1297.54 g/mol, XLogP of 11.53, 29 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[2-[2-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]-methylamino]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 138648899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).