4-[6-[2-[4-[[2-(dimethylamino)ethylamino]-hydroxymethyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[5-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]pentyl]benzamide

C69H68N14O4 — CID 138649512

IUPAC4-[6-[2-[4-[[2-(dimethylamino)ethylamino]-hydroxymethyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[5-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]pentyl]benzamide
SMILESCN(C)CCNC(=O)c1ccc(-c2nc3ccc(-c4ccc5nc(-c6ccc(C(=O)NCCCCCNC(=O)c7ccc(-c8nc9ccc(-c%10ccc%11nc(-c%12ccc(C(O)NCCN(C)C)cc%12)[nH]c%11c%10)cc9[nH]8)cc7)cc6)[nH]c5c4)cc3[nH]2)cc1
InChIInChI=1S/C69H68N14O4/c1-82(2)36-34-72-68(86)48-20-12-44(13-21-48)64-76-56-30-26-52(40-60(56)80-64)50-24-28-54-58(38-50)78-62(74-54)42-8-16-46(17-9-42)66(84)70-32-6-5-7-33-71-67(85)47-18-10-43(11-19-47)63-75-55-29-25-51(39-59(55)79-63)53-27-31-57-61(41-53)81-65(77-57)45-14-22-49(23-15-45)69(87)73-35-37-83(3)4/h8-31,38-41,68,72,86H,5-7,32-37H2,1-4H3,(H,70,84)(H,71,85)(H,73,87)(H,74,78)(H,75,79)(H,76,80)(H,77,81)
InChIKeyPYPPTJQDGYLWOJ-UHFFFAOYSA-N
MW1157.40 g/mol
LogP10.96
Rot. Bonds23

About 4-[6-[2-[4-[[2-(dimethylamino)ethylamino]-hydroxymethyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[5-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]pentyl]benzamide

4-[6-[2-[4-[[2-(dimethylamino)ethylamino]-hydroxymethyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[5-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]pentyl]benzamide (PubChem CID 138649512) has the molecular formula C69H68N14O4 and a molecular weight of 1157.40 g/mol. Its IUPAC name is 4-[6-[2-[4-[[2-(dimethylamino)ethylamino]-hydroxymethyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[5-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]pentyl]benzamide.

Molecular Properties

Compound Name4-[6-[2-[4-[[2-(dimethylamino)ethylamino]-hydroxymethyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[5-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]pentyl]benzamide
PubChem CID138649512
Molecular FormulaC69H68N14O4
Molecular Weight1157.40 g/mol
Exact Mass1156.55
IUPAC Name4-[6-[2-[4-[[2-(dimethylamino)ethylamino]-hydroxymethyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[5-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]pentyl]benzamide
SMILESCN(C)CCNC(=O)c1ccc(-c2nc3ccc(-c4ccc5nc(-c6ccc(C(=O)NCCCCCNC(=O)c7ccc(-c8nc9ccc(-c%10ccc%11nc(-c%12ccc(C(O)NCCN(C)C)cc%12)[nH]c%11c%10)cc9[nH]8)cc7)cc6)[nH]c5c4)cc3[nH]2)cc1
InChIInChI=1S/C69H68N14O4/c1-82(2)36-34-72-68(86)48-20-12-44(13-21-48)64-76-56-30-26-52(40-60(56)80-64)50-24-28-54-58(38-50)78-62(74-54)42-8-16-46(17-9-42)66(84)70-32-6-5-7-33-71-67(85)47-18-10-43(11-19-47)63-75-55-29-25-51(39-59(55)79-63)53-27-31-57-61(41-53)81-65(77-57)45-14-22-49(23-15-45)69(87)73-35-37-83(3)4/h8-31,38-41,68,72,86H,5-7,32-37H2,1-4H3,(H,70,84)(H,71,85)(H,73,87)(H,74,78)(H,75,79)(H,76,80)(H,77,81)
InChIKeyPYPPTJQDGYLWOJ-UHFFFAOYSA-N
XLogP10.96
TPSA240.76 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms87
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001157.40
LogP ≤ 510.96
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-[6-[2-[4-[[2-(dimethylamino)ethylamino]-hydroxymethyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[5-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]pentyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-[4-[[2-(dimethylamino)ethylamino]-hydroxymethyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[5-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]pentyl]benzamide?
The IUPAC name of 4-[6-[2-[4-[[2-(dimethylamino)ethylamino]-hydroxymethyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[5-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]pentyl]benzamide (CID 138649512) is 4-[6-[2-[4-[[2-(dimethylamino)ethylamino]-hydroxymethyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[5-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]pentyl]benzamide.
What is the SMILES notation for 4-[6-[2-[4-[[2-(dimethylamino)ethylamino]-hydroxymethyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[5-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]pentyl]benzamide?
The canonical SMILES for 4-[6-[2-[4-[[2-(dimethylamino)ethylamino]-hydroxymethyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[5-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]pentyl]benzamide is CN(C)CCNC(=O)c1ccc(-c2nc3ccc(-c4ccc5nc(-c6ccc(C(=O)NCCCCCNC(=O)c7ccc(-c8nc9ccc(-c%10ccc%11nc(-c%12ccc(C(O)NCCN(C)C)cc%12)[nH]c%11c%10)cc9[nH]8)cc7)cc6)[nH]c5c4)cc3[nH]2)cc1.
What is the InChIKey of 4-[6-[2-[4-[[2-(dimethylamino)ethylamino]-hydroxymethyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[5-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]pentyl]benzamide?
The InChIKey is PYPPTJQDGYLWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H68N14O4/c1-82(2)36-34-72-68(86)48-20-12-44(13-21-48)64-76-56-30-26-52(40-60(56)80-64)50-24-28-54-58(38-50)78-62(74-54)42-8-16-46(17-9-42)66(84)70-32-6-5-7-33-71-67(85)47-18-10-43(11-19-47)63-75-55-29-25-51(39-59(55)79-63)53-27-31-57-61(41-53)81-65(77-57)45-14-22-49(23-15-45)69(87)73-35-37-83(3)4/h8-31,38-41,68,72,86H,5-7,32-37H2,1-4H3,(H,70,84)(H,71,85)(H,73,87)(H,74,78)(H,75,79)(H,76,80)(H,77,81).
What are the key properties of 4-[6-[2-[4-[[2-(dimethylamino)ethylamino]-hydroxymethyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[5-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]pentyl]benzamide?
4-[6-[2-[4-[[2-(dimethylamino)ethylamino]-hydroxymethyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[5-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]pentyl]benzamide has a molecular weight of 1157.40 g/mol, XLogP of 10.96, 23 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-[4-[[2-(dimethylamino)ethylamino]-hydroxymethyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[5-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]pentyl]benzamide is sourced from PubChem (CID 138649512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).