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

C74H75N13O4 — CID 149182445

IUPAC4-[6-[2-[4-[4-(dimethylamino)butanoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[3-[[4-[6-[2-[4-[4-(dimethylamino)butanoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]-[3-(dimethylamino)propyl]amino]propyl]benzamide
SMILESCN(C)CCCC(=O)c1ccc(-c2nc3ccc(-c4ccc5nc(-c6ccc(C(=O)NCCCN(CCCN(C)C)C(=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/C74H75N13O4/c1-84(2)38-7-11-67(88)47-13-17-49(18-14-47)69-76-59-33-29-55(43-63(59)80-69)57-31-35-61-65(45-57)82-71(78-61)51-21-25-53(26-22-51)73(90)75-37-9-41-87(42-10-40-86(5)6)74(91)54-27-23-52(24-28-54)72-79-62-36-32-58(46-66(62)83-72)56-30-34-60-64(44-56)81-70(77-60)50-19-15-48(16-20-50)68(89)12-8-39-85(3)4/h13-36,43-46H,7-12,37-42H2,1-6H3,(H,75,90)(H,76,80)(H,77,81)(H,78,82)(H,79,83)
InChIKeyXBFOLLDHSYJJLI-UHFFFAOYSA-N
MW1210.50 g/mol
LogP13.46
Rot. Bonds26

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

4-[6-[2-[4-[4-(dimethylamino)butanoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[3-[[4-[6-[2-[4-[4-(dimethylamino)butanoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]-[3-(dimethylamino)propyl]amino]propyl]benzamide (PubChem CID 149182445) has the molecular formula C74H75N13O4 and a molecular weight of 1210.50 g/mol. Its IUPAC name is 4-[6-[2-[4-[4-(dimethylamino)butanoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[3-[[4-[6-[2-[4-[4-(dimethylamino)butanoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]-[3-(dimethylamino)propyl]amino]propyl]benzamide.

Molecular Properties

Compound Name4-[6-[2-[4-[4-(dimethylamino)butanoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[3-[[4-[6-[2-[4-[4-(dimethylamino)butanoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]-[3-(dimethylamino)propyl]amino]propyl]benzamide
PubChem CID149182445
Molecular FormulaC74H75N13O4
Molecular Weight1210.50 g/mol
Exact Mass1209.61
IUPAC Name4-[6-[2-[4-[4-(dimethylamino)butanoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[3-[[4-[6-[2-[4-[4-(dimethylamino)butanoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]-[3-(dimethylamino)propyl]amino]propyl]benzamide
SMILESCN(C)CCCC(=O)c1ccc(-c2nc3ccc(-c4ccc5nc(-c6ccc(C(=O)NCCCN(CCCN(C)C)C(=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/C74H75N13O4/c1-84(2)38-7-11-67(88)47-13-17-49(18-14-47)69-76-59-33-29-55(43-63(59)80-69)57-31-35-61-65(45-57)82-71(78-61)51-21-25-53(26-22-51)73(90)75-37-9-41-87(42-10-40-86(5)6)74(91)54-27-23-52(24-28-54)72-79-62-36-32-58(46-66(62)83-72)56-30-34-60-64(44-56)81-70(77-60)50-19-15-48(16-20-50)68(89)12-8-39-85(3)4/h13-36,43-46H,7-12,37-42H2,1-6H3,(H,75,90)(H,76,80)(H,77,81)(H,78,82)(H,79,83)
InChIKeyXBFOLLDHSYJJLI-UHFFFAOYSA-N
XLogP13.46
TPSA207.99 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds26
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001210.50
LogP ≤ 513.46
H-Bond Donors ≤ 55
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-[[4-[6-[2-[4-[4-(dimethylamino)butanoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]-[3-(dimethylamino)propyl]amino]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-[[4-[6-[2-[4-[4-(dimethylamino)butanoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]-[3-(dimethylamino)propyl]amino]propyl]benzamide?
The IUPAC name of 4-[6-[2-[4-[4-(dimethylamino)butanoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[3-[[4-[6-[2-[4-[4-(dimethylamino)butanoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]-[3-(dimethylamino)propyl]amino]propyl]benzamide (CID 149182445) is 4-[6-[2-[4-[4-(dimethylamino)butanoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[3-[[4-[6-[2-[4-[4-(dimethylamino)butanoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]-[3-(dimethylamino)propyl]amino]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-[[4-[6-[2-[4-[4-(dimethylamino)butanoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]-[3-(dimethylamino)propyl]amino]propyl]benzamide?
The canonical SMILES for 4-[6-[2-[4-[4-(dimethylamino)butanoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[3-[[4-[6-[2-[4-[4-(dimethylamino)butanoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]-[3-(dimethylamino)propyl]amino]propyl]benzamide is CN(C)CCCC(=O)c1ccc(-c2nc3ccc(-c4ccc5nc(-c6ccc(C(=O)NCCCN(CCCN(C)C)C(=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-[[4-[6-[2-[4-[4-(dimethylamino)butanoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]-[3-(dimethylamino)propyl]amino]propyl]benzamide?
The InChIKey is XBFOLLDHSYJJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H75N13O4/c1-84(2)38-7-11-67(88)47-13-17-49(18-14-47)69-76-59-33-29-55(43-63(59)80-69)57-31-35-61-65(45-57)82-71(78-61)51-21-25-53(26-22-51)73(90)75-37-9-41-87(42-10-40-86(5)6)74(91)54-27-23-52(24-28-54)72-79-62-36-32-58(46-66(62)83-72)56-30-34-60-64(44-56)81-70(77-60)50-19-15-48(16-20-50)68(89)12-8-39-85(3)4/h13-36,43-46H,7-12,37-42H2,1-6H3,(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-[[4-[6-[2-[4-[4-(dimethylamino)butanoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]-[3-(dimethylamino)propyl]amino]propyl]benzamide?
4-[6-[2-[4-[4-(dimethylamino)butanoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[3-[[4-[6-[2-[4-[4-(dimethylamino)butanoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]-[3-(dimethylamino)propyl]amino]propyl]benzamide has a molecular weight of 1210.50 g/mol, XLogP of 13.46, 26 rotatable bonds, 5 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-[[4-[6-[2-[4-[4-(dimethylamino)butanoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]-[3-(dimethylamino)propyl]amino]propyl]benzamide is sourced from PubChem (CID 149182445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).