4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]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]-4-methylpentyl]benzamide

C70H68N14O4 — CID 138649302

IUPAC4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]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]-4-methylpentyl]benzamide
SMILESCC(CCCNC(=O)c1ccc(-c2nc3ccc(-c4ccc5nc(-c6ccc(C(=O)NCCN(C)C)cc6)[nH]c5c4)cc3[nH]2)cc1)CNC(=O)c1ccc(-c2nc3ccc(-c4ccc5nc(-c6ccc(C(=O)NCCN(C)C)cc6)[nH]c5c4)cc3[nH]2)cc1
InChIInChI=1S/C70H68N14O4/c1-42(41-74-70(88)50-22-14-46(15-23-50)66-78-58-31-27-54(40-62(58)82-66)53-26-30-57-61(39-53)81-65(77-57)45-12-20-49(21-13-45)69(87)73-34-36-84(4)5)7-6-32-71-67(85)47-16-8-43(9-17-47)63-75-55-28-24-51(37-59(55)79-63)52-25-29-56-60(38-52)80-64(76-56)44-10-18-48(19-11-44)68(86)72-33-35-83(2)3/h8-31,37-40,42H,6-7,32-36,41H2,1-5H3,(H,71,85)(H,72,86)(H,73,87)(H,74,88)(H,75,79)(H,76,80)(H,77,81)(H,78,82)
InChIKeyVTWHFYOEVZTYJP-UHFFFAOYSA-N
MW1169.41 g/mol
LogP11.35
Rot. Bonds22

About 4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]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]-4-methylpentyl]benzamide

4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]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]-4-methylpentyl]benzamide (PubChem CID 138649302) has the molecular formula C70H68N14O4 and a molecular weight of 1169.41 g/mol. Its IUPAC name is 4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]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]-4-methylpentyl]benzamide.

Molecular Properties

Compound Name4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]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]-4-methylpentyl]benzamide
PubChem CID138649302
Molecular FormulaC70H68N14O4
Molecular Weight1169.41 g/mol
Exact Mass1168.55
IUPAC Name4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]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]-4-methylpentyl]benzamide
SMILESCC(CCCNC(=O)c1ccc(-c2nc3ccc(-c4ccc5nc(-c6ccc(C(=O)NCCN(C)C)cc6)[nH]c5c4)cc3[nH]2)cc1)CNC(=O)c1ccc(-c2nc3ccc(-c4ccc5nc(-c6ccc(C(=O)NCCN(C)C)cc6)[nH]c5c4)cc3[nH]2)cc1
InChIInChI=1S/C70H68N14O4/c1-42(41-74-70(88)50-22-14-46(15-23-50)66-78-58-31-27-54(40-62(58)82-66)53-26-30-57-61(39-53)81-65(77-57)45-12-20-49(21-13-45)69(87)73-34-36-84(4)5)7-6-32-71-67(85)47-16-8-43(9-17-47)63-75-55-28-24-51(37-59(55)79-63)52-25-29-56-60(38-52)80-64(76-56)44-10-18-48(19-11-44)68(86)72-33-35-83(2)3/h8-31,37-40,42H,6-7,32-36,41H2,1-5H3,(H,71,85)(H,72,86)(H,73,87)(H,74,88)(H,75,79)(H,76,80)(H,77,81)(H,78,82)
InChIKeyVTWHFYOEVZTYJP-UHFFFAOYSA-N
XLogP11.35
TPSA237.60 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001169.41
LogP ≤ 511.35
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]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]-4-methylpentyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]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]-4-methylpentyl]benzamide?
The IUPAC name of 4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]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]-4-methylpentyl]benzamide (CID 138649302) is 4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]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]-4-methylpentyl]benzamide.
What is the SMILES notation for 4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]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]-4-methylpentyl]benzamide?
The canonical SMILES for 4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]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]-4-methylpentyl]benzamide is CC(CCCNC(=O)c1ccc(-c2nc3ccc(-c4ccc5nc(-c6ccc(C(=O)NCCN(C)C)cc6)[nH]c5c4)cc3[nH]2)cc1)CNC(=O)c1ccc(-c2nc3ccc(-c4ccc5nc(-c6ccc(C(=O)NCCN(C)C)cc6)[nH]c5c4)cc3[nH]2)cc1.
What is the InChIKey of 4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]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]-4-methylpentyl]benzamide?
The InChIKey is VTWHFYOEVZTYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H68N14O4/c1-42(41-74-70(88)50-22-14-46(15-23-50)66-78-58-31-27-54(40-62(58)82-66)53-26-30-57-61(39-53)81-65(77-57)45-12-20-49(21-13-45)69(87)73-34-36-84(4)5)7-6-32-71-67(85)47-16-8-43(9-17-47)63-75-55-28-24-51(37-59(55)79-63)52-25-29-56-60(38-52)80-64(76-56)44-10-18-48(19-11-44)68(86)72-33-35-83(2)3/h8-31,37-40,42H,6-7,32-36,41H2,1-5H3,(H,71,85)(H,72,86)(H,73,87)(H,74,88)(H,75,79)(H,76,80)(H,77,81)(H,78,82).
What are the key properties of 4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]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]-4-methylpentyl]benzamide?
4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]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]-4-methylpentyl]benzamide has a molecular weight of 1169.41 g/mol, XLogP of 11.35, 22 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]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]-4-methylpentyl]benzamide is sourced from PubChem (CID 138649302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).