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

C68H64N14O4 — CID 138648925

IUPAC4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[4-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]butyl]benzamide
SMILESCN(C)CCNC(=O)c1ccc(-c2nc3cc(-c4ccc5[nH]c(-c6ccc(C(=O)NCCCCNC(=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
InChIInChI=1S/C68H64N14O4/c1-81(2)35-33-71-67(85)47-19-11-43(12-20-47)63-75-55-29-25-51(39-59(55)79-63)49-23-27-53-57(37-49)77-61(73-53)41-7-15-45(16-8-41)65(83)69-31-5-6-32-70-66(84)46-17-9-42(10-18-46)62-74-54-28-24-50(38-58(54)78-62)52-26-30-56-60(40-52)80-64(76-56)44-13-21-48(22-14-44)68(86)72-34-36-82(3)4/h7-30,37-40H,5-6,31-36H2,1-4H3,(H,69,83)(H,70,84)(H,71,85)(H,72,86)(H,73,77)(H,74,78)(H,75,79)(H,76,80)
InChIKeyLTUOGOWGIZIBKI-UHFFFAOYSA-N
MW1141.35 g/mol
LogP10.72
Rot. Bonds21

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

4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[4-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]butyl]benzamide (PubChem CID 138648925) has the molecular formula C68H64N14O4 and a molecular weight of 1141.35 g/mol. Its IUPAC name is 4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[4-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]butyl]benzamide.

Molecular Properties

Compound Name4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[4-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]butyl]benzamide
PubChem CID138648925
Molecular FormulaC68H64N14O4
Molecular Weight1141.35 g/mol
Exact Mass1140.52
IUPAC Name4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[4-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]butyl]benzamide
SMILESCN(C)CCNC(=O)c1ccc(-c2nc3cc(-c4ccc5[nH]c(-c6ccc(C(=O)NCCCCNC(=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
InChIInChI=1S/C68H64N14O4/c1-81(2)35-33-71-67(85)47-19-11-43(12-20-47)63-75-55-29-25-51(39-59(55)79-63)49-23-27-53-57(37-49)77-61(73-53)41-7-15-45(16-8-41)65(83)69-31-5-6-32-70-66(84)46-17-9-42(10-18-46)62-74-54-28-24-50(38-58(54)78-62)52-26-30-56-60(40-52)80-64(76-56)44-13-21-48(22-14-44)68(86)72-34-36-82(3)4/h7-30,37-40H,5-6,31-36H2,1-4H3,(H,69,83)(H,70,84)(H,71,85)(H,72,86)(H,73,77)(H,74,78)(H,75,79)(H,76,80)
InChIKeyLTUOGOWGIZIBKI-UHFFFAOYSA-N
XLogP10.72
TPSA237.60 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001141.35
LogP ≤ 510.72
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[4-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]butyl]benzamide with MolForge

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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-[4-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]butyl]benzamide?
The IUPAC name of 4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[4-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]butyl]benzamide (CID 138648925) is 4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[4-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]butyl]benzamide.
What is the SMILES notation for 4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[4-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]butyl]benzamide?
The canonical SMILES for 4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[4-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]butyl]benzamide is CN(C)CCNC(=O)c1ccc(-c2nc3cc(-c4ccc5[nH]c(-c6ccc(C(=O)NCCCCNC(=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-[4-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]butyl]benzamide?
The InChIKey is LTUOGOWGIZIBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H64N14O4/c1-81(2)35-33-71-67(85)47-19-11-43(12-20-47)63-75-55-29-25-51(39-59(55)79-63)49-23-27-53-57(37-49)77-61(73-53)41-7-15-45(16-8-41)65(83)69-31-5-6-32-70-66(84)46-17-9-42(10-18-46)62-74-54-28-24-50(38-58(54)78-62)52-26-30-56-60(40-52)80-64(76-56)44-13-21-48(22-14-44)68(86)72-34-36-82(3)4/h7-30,37-40H,5-6,31-36H2,1-4H3,(H,69,83)(H,70,84)(H,71,85)(H,72,86)(H,73,77)(H,74,78)(H,75,79)(H,76,80).
What are the key properties of 4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[4-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]butyl]benzamide?
4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[4-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]butyl]benzamide has a molecular weight of 1141.35 g/mol, XLogP of 10.72, 21 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-[4-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]butyl]benzamide is sourced from PubChem (CID 138648925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).