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

C72H70N16O4 — CID 138648910

IUPAC4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[3-[1-[3-[[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl]triazol-4-yl]propyl]benzamide
SMILESCN(C)CCCOc1ccc(-c2nc3cc(-c4ccc5[nH]c(-c6ccc(C(=O)NCCCn7cc(CCCNC(=O)c8ccc(-c9nc%10cc(-c%11ccc%12[nH]c(-c%13ccc(C(=O)NCCN(C)C)cc%13)nc%12c%11)ccc%10[nH]9)cc8)nn7)cc6)nc5c4)ccc3[nH]2)cc1
InChIInChI=1S/C72H70N16O4/c1-86(2)36-7-39-92-57-27-21-48(22-28-57)69-79-61-32-26-55(43-65(61)83-69)54-25-31-59-63(42-54)81-67(77-59)46-11-17-50(18-12-46)71(90)74-34-6-37-88-44-56(84-85-88)8-5-33-73-70(89)49-15-9-45(10-16-49)66-76-58-29-23-52(40-62(58)80-66)53-24-30-60-64(41-53)82-68(78-60)47-13-19-51(20-14-47)72(91)75-35-38-87(3)4/h9-32,40-44H,5-8,33-39H2,1-4H3,(H,73,89)(H,74,90)(H,75,91)(H,76,80)(H,77,81)(H,78,82)(H,79,83)
InChIKeyQRHSSMPJHQBTNO-UHFFFAOYSA-N
MW1223.46 g/mol
LogP11.59
Rot. Bonds25

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

4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[3-[1-[3-[[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl]triazol-4-yl]propyl]benzamide (PubChem CID 138648910) has the molecular formula C72H70N16O4 and a molecular weight of 1223.46 g/mol. Its IUPAC name is 4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[3-[1-[3-[[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl]triazol-4-yl]propyl]benzamide.

Molecular Properties

Compound Name4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[3-[1-[3-[[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl]triazol-4-yl]propyl]benzamide
PubChem CID138648910
Molecular FormulaC72H70N16O4
Molecular Weight1223.46 g/mol
Exact Mass1222.58
IUPAC Name4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[3-[1-[3-[[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl]triazol-4-yl]propyl]benzamide
SMILESCN(C)CCCOc1ccc(-c2nc3cc(-c4ccc5[nH]c(-c6ccc(C(=O)NCCCn7cc(CCCNC(=O)c8ccc(-c9nc%10cc(-c%11ccc%12[nH]c(-c%13ccc(C(=O)NCCN(C)C)cc%13)nc%12c%11)ccc%10[nH]9)cc8)nn7)cc6)nc5c4)ccc3[nH]2)cc1
InChIInChI=1S/C72H70N16O4/c1-86(2)36-7-39-92-57-27-21-48(22-28-57)69-79-61-32-26-55(43-65(61)83-69)54-25-31-59-63(42-54)81-67(77-59)46-11-17-50(18-12-46)71(90)74-34-6-37-88-44-56(84-85-88)8-5-33-73-70(89)49-15-9-45(10-16-49)66-76-58-29-23-52(40-62(58)80-66)53-24-30-60-64(41-53)82-68(78-60)47-13-19-51(20-14-47)72(91)75-35-38-87(3)4/h9-32,40-44H,5-8,33-39H2,1-4H3,(H,73,89)(H,74,90)(H,75,91)(H,76,80)(H,77,81)(H,78,82)(H,79,83)
InChIKeyQRHSSMPJHQBTNO-UHFFFAOYSA-N
XLogP11.59
TPSA248.44 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds25
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001223.46
LogP ≤ 511.59
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

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-[3-[1-[3-[[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl]triazol-4-yl]propyl]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-[3-[1-[3-[[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl]triazol-4-yl]propyl]benzamide?
The IUPAC name of 4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[3-[1-[3-[[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl]triazol-4-yl]propyl]benzamide (CID 138648910) is 4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[3-[1-[3-[[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl]triazol-4-yl]propyl]benzamide.
What is the SMILES notation for 4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[3-[1-[3-[[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl]triazol-4-yl]propyl]benzamide?
The canonical SMILES for 4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[3-[1-[3-[[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl]triazol-4-yl]propyl]benzamide is CN(C)CCCOc1ccc(-c2nc3cc(-c4ccc5[nH]c(-c6ccc(C(=O)NCCCn7cc(CCCNC(=O)c8ccc(-c9nc%10cc(-c%11ccc%12[nH]c(-c%13ccc(C(=O)NCCN(C)C)cc%13)nc%12c%11)ccc%10[nH]9)cc8)nn7)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-[3-[1-[3-[[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl]triazol-4-yl]propyl]benzamide?
The InChIKey is QRHSSMPJHQBTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H70N16O4/c1-86(2)36-7-39-92-57-27-21-48(22-28-57)69-79-61-32-26-55(43-65(61)83-69)54-25-31-59-63(42-54)81-67(77-59)46-11-17-50(18-12-46)71(90)74-34-6-37-88-44-56(84-85-88)8-5-33-73-70(89)49-15-9-45(10-16-49)66-76-58-29-23-52(40-62(58)80-66)53-24-30-60-64(41-53)82-68(78-60)47-13-19-51(20-14-47)72(91)75-35-38-87(3)4/h9-32,40-44H,5-8,33-39H2,1-4H3,(H,73,89)(H,74,90)(H,75,91)(H,76,80)(H,77,81)(H,78,82)(H,79,83).
What are the key properties of 4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[3-[1-[3-[[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl]triazol-4-yl]propyl]benzamide?
4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[3-[1-[3-[[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl]triazol-4-yl]propyl]benzamide has a molecular weight of 1223.46 g/mol, XLogP of 11.59, 25 rotatable bonds, 7 hydrogen bond donors, and 13 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-[3-[1-[3-[[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl]triazol-4-yl]propyl]benzamide is sourced from PubChem (CID 138648910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).