4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[6-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]hexyl]benzamide

C70H68N14O4 — CID 138650082

About 4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[6-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]hexyl]benzamide

4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[6-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]hexyl]benzamide (PubChem CID 138650082) has the molecular formula C70H68N14O4 and a molecular weight of 1169.41 g/mol. Its IUPAC name is 4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[6-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]hexyl]benzamide.

Molecular Properties

• Compound Name: 4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[6-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]hexyl]benzamide
• PubChem CID: 138650082
• Molecular Formula: C70H68N14O4
• Molecular Weight: 1169.41 g/mol
• Exact Mass: 1168.55
• IUPAC Name: 4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[6-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]hexyl]benzamide
• SMILES: CN(C)CCNC(=O)c1ccc(-c2nc3cc(-c4ccc5[nH]c(-c6ccc(C(=O)NCCCCCCNC(=O)c7ccc(-c8nc9cc(-c%10ccc%11[nH]c(-c%12ccc(C(=O)NCCN(C)C)cc%12)nc%11c%10)ccc9[nH]8)cc7)cc6)nc5c4)ccc3[nH]2)cc1
• InChI: InChI=1S/C70H68N14O4/c1-83(2)37-35-73-69(87)49-21-13-45(14-22-49)65-77-57-31-27-53(41-61(57)81-65)51-25-29-55-59(39-51)79-63(75-55)43-9-17-47(18-10-43)67(85)71-33-7-5-6-8-34-72-68(86)48-19-11-44(12-20-48)64-76-56-30-26-52(40-60(56)80-64)54-28-32-58-62(42-54)82-66(78-58)46-15-23-50(24-16-46)70(88)74-36-38-84(3)4/h9-32,39-42H,5-8,33-38H2,1-4H3,(H,71,85)(H,72,86)(H,73,87)(H,74,88)(H,75,79)(H,76,80)(H,77,81)(H,78,82)
• InChIKey: JEXHCLYVSWDDFS-UHFFFAOYSA-N
• XLogP: 11.50
• TPSA: 237.60 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1169.41
LogP ≤ 5	11.50
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[6-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]hexyl]benzamide?

The IUPAC name of 4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[6-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]hexyl]benzamide (CID 138650082) is 4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[6-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]hexyl]benzamide.

What is the SMILES notation for 4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[6-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]hexyl]benzamide?

The canonical SMILES for 4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[6-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]hexyl]benzamide is CN(C)CCNC(=O)c1ccc(-c2nc3cc(-c4ccc5[nH]c(-c6ccc(C(=O)NCCCCCCNC(=O)c7ccc(-c8nc9cc(-c%10ccc%11[nH]c(-c%12ccc(C(=O)NCCN(C)C)cc%12)nc%11c%10)ccc9[nH]8)cc7)cc6)nc5c4)ccc3[nH]2)cc1.

What is the InChIKey of 4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[6-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]hexyl]benzamide?

The InChIKey is JEXHCLYVSWDDFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H68N14O4/c1-83(2)37-35-73-69(87)49-21-13-45(14-22-49)65-77-57-31-27-53(41-61(57)81-65)51-25-29-55-59(39-51)79-63(75-55)43-9-17-47(18-10-43)67(85)71-33-7-5-6-8-34-72-68(86)48-19-11-44(12-20-48)64-76-56-30-26-52(40-60(56)80-64)54-28-32-58-62(42-54)82-66(78-58)46-15-23-50(24-16-46)70(88)74-36-38-84(3)4/h9-32,39-42H,5-8,33-38H2,1-4H3,(H,71,85)(H,72,86)(H,73,87)(H,74,88)(H,75,79)(H,76,80)(H,77,81)(H,78,82).

What are the key properties of 4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[6-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]hexyl]benzamide?

4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[6-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]hexyl]benzamide has a molecular weight of 1169.41 g/mol, XLogP of 11.50, 23 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[6-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]hexyl]benzamide is sourced from PubChem (CID 138650082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).