4-[6-[2-[4-[4-(dimethylamino)butanoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[3-[3-[[4-[6-[2-[4-[4-(dimethylamino)butanoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl-methylamino]propyl]benzamide

C73H73N13O4 — CID 149031793

IUPAC4-[6-[2-[4-[4-(dimethylamino)butanoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[3-[3-[[4-[6-[2-[4-[4-(dimethylamino)butanoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl-methylamino]propyl]benzamide
SMILESCN(C)CCCC(=O)c1ccc(-c2nc3ccc(-c4ccc5nc(-c6ccc(C(=O)NCCCN(C)CCCNC(=O)c7ccc(-c8nc9ccc(-c%10ccc%11nc(-c%12ccc(C(=O)CCCN(C)C)cc%12)[nH]c%11c%10)cc9[nH]8)cc7)cc6)[nH]c5c4)cc3[nH]2)cc1
InChIInChI=1S/C73H73N13O4/c1-84(2)38-6-10-66(87)46-12-16-48(17-13-46)68-76-58-32-28-54(42-62(58)80-68)56-30-34-60-64(44-56)82-70(78-60)50-20-24-52(25-21-50)72(89)74-36-8-40-86(5)41-9-37-75-73(90)53-26-22-51(23-27-53)71-79-61-35-31-57(45-65(61)83-71)55-29-33-59-63(43-55)81-69(77-59)49-18-14-47(15-19-49)67(88)11-7-39-85(3)4/h12-35,42-45H,6-11,36-41H2,1-5H3,(H,74,89)(H,75,90)(H,76,80)(H,77,81)(H,78,82)(H,79,83)
InChIKeyQFTQUCFWNPCROS-UHFFFAOYSA-N
MW1196.47 g/mol
LogP13.11
Rot. Bonds26

About 4-[6-[2-[4-[4-(dimethylamino)butanoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[3-[3-[[4-[6-[2-[4-[4-(dimethylamino)butanoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl-methylamino]propyl]benzamide

4-[6-[2-[4-[4-(dimethylamino)butanoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[3-[3-[[4-[6-[2-[4-[4-(dimethylamino)butanoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl-methylamino]propyl]benzamide (PubChem CID 149031793) has the molecular formula C73H73N13O4 and a molecular weight of 1196.47 g/mol. Its IUPAC name is 4-[6-[2-[4-[4-(dimethylamino)butanoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[3-[3-[[4-[6-[2-[4-[4-(dimethylamino)butanoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl-methylamino]propyl]benzamide.

Molecular Properties

Compound Name4-[6-[2-[4-[4-(dimethylamino)butanoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[3-[3-[[4-[6-[2-[4-[4-(dimethylamino)butanoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl-methylamino]propyl]benzamide
PubChem CID149031793
Molecular FormulaC73H73N13O4
Molecular Weight1196.47 g/mol
Exact Mass1195.59
IUPAC Name4-[6-[2-[4-[4-(dimethylamino)butanoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[3-[3-[[4-[6-[2-[4-[4-(dimethylamino)butanoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl-methylamino]propyl]benzamide
SMILESCN(C)CCCC(=O)c1ccc(-c2nc3ccc(-c4ccc5nc(-c6ccc(C(=O)NCCCN(C)CCCNC(=O)c7ccc(-c8nc9ccc(-c%10ccc%11nc(-c%12ccc(C(=O)CCCN(C)C)cc%12)[nH]c%11c%10)cc9[nH]8)cc7)cc6)[nH]c5c4)cc3[nH]2)cc1
InChIInChI=1S/C73H73N13O4/c1-84(2)38-6-10-66(87)46-12-16-48(17-13-46)68-76-58-32-28-54(42-62(58)80-68)56-30-34-60-64(44-56)82-70(78-60)50-20-24-52(25-21-50)72(89)74-36-8-40-86(5)41-9-37-75-73(90)53-26-22-51(23-27-53)71-79-61-35-31-57(45-65(61)83-71)55-29-33-59-63(43-55)81-69(77-59)49-18-14-47(15-19-49)67(88)11-7-39-85(3)4/h12-35,42-45H,6-11,36-41H2,1-5H3,(H,74,89)(H,75,90)(H,76,80)(H,77,81)(H,78,82)(H,79,83)
InChIKeyQFTQUCFWNPCROS-UHFFFAOYSA-N
XLogP13.11
TPSA216.78 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds26
Heavy Atoms90
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001196.47
LogP ≤ 513.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-[6-[2-[4-[4-(dimethylamino)butanoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[3-[3-[[4-[6-[2-[4-[4-(dimethylamino)butanoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl-methylamino]propyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-[4-[4-(dimethylamino)butanoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[3-[3-[[4-[6-[2-[4-[4-(dimethylamino)butanoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl-methylamino]propyl]benzamide?
The IUPAC name of 4-[6-[2-[4-[4-(dimethylamino)butanoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[3-[3-[[4-[6-[2-[4-[4-(dimethylamino)butanoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl-methylamino]propyl]benzamide (CID 149031793) is 4-[6-[2-[4-[4-(dimethylamino)butanoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[3-[3-[[4-[6-[2-[4-[4-(dimethylamino)butanoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl-methylamino]propyl]benzamide.
What is the SMILES notation for 4-[6-[2-[4-[4-(dimethylamino)butanoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[3-[3-[[4-[6-[2-[4-[4-(dimethylamino)butanoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl-methylamino]propyl]benzamide?
The canonical SMILES for 4-[6-[2-[4-[4-(dimethylamino)butanoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[3-[3-[[4-[6-[2-[4-[4-(dimethylamino)butanoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl-methylamino]propyl]benzamide is CN(C)CCCC(=O)c1ccc(-c2nc3ccc(-c4ccc5nc(-c6ccc(C(=O)NCCCN(C)CCCNC(=O)c7ccc(-c8nc9ccc(-c%10ccc%11nc(-c%12ccc(C(=O)CCCN(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-[4-(dimethylamino)butanoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[3-[3-[[4-[6-[2-[4-[4-(dimethylamino)butanoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl-methylamino]propyl]benzamide?
The InChIKey is QFTQUCFWNPCROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H73N13O4/c1-84(2)38-6-10-66(87)46-12-16-48(17-13-46)68-76-58-32-28-54(42-62(58)80-68)56-30-34-60-64(44-56)82-70(78-60)50-20-24-52(25-21-50)72(89)74-36-8-40-86(5)41-9-37-75-73(90)53-26-22-51(23-27-53)71-79-61-35-31-57(45-65(61)83-71)55-29-33-59-63(43-55)81-69(77-59)49-18-14-47(15-19-49)67(88)11-7-39-85(3)4/h12-35,42-45H,6-11,36-41H2,1-5H3,(H,74,89)(H,75,90)(H,76,80)(H,77,81)(H,78,82)(H,79,83).
What are the key properties of 4-[6-[2-[4-[4-(dimethylamino)butanoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[3-[3-[[4-[6-[2-[4-[4-(dimethylamino)butanoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl-methylamino]propyl]benzamide?
4-[6-[2-[4-[4-(dimethylamino)butanoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[3-[3-[[4-[6-[2-[4-[4-(dimethylamino)butanoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl-methylamino]propyl]benzamide has a molecular weight of 1196.47 g/mol, XLogP of 13.11, 26 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-[4-[4-(dimethylamino)butanoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[3-[3-[[4-[6-[2-[4-[4-(dimethylamino)butanoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl-methylamino]propyl]benzamide is sourced from PubChem (CID 149031793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).