4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[8-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]octyl]benzamide

C72H72N14O4 — CID 138648961

IUPAC4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[8-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]octyl]benzamide
SMILESCN(C)CCNC(=O)c1ccc(-c2nc3cc(-c4ccc5[nH]c(-c6ccc(C(=O)NCCCCCCCCNC(=O)c7ccc(-c8nc9cc(-c%10ccc%11[nH]c(-c%12ccc(C(=O)NCCN(C)C)cc%12)nc%11c%10)ccc9[nH]8)cc7)cc6)nc5c4)ccc3[nH]2)cc1
InChIInChI=1S/C72H72N14O4/c1-85(2)39-37-75-71(89)51-23-15-47(16-24-51)67-79-59-33-29-55(43-63(59)83-67)53-27-31-57-61(41-53)81-65(77-57)45-11-19-49(20-12-45)69(87)73-35-9-7-5-6-8-10-36-74-70(88)50-21-13-46(14-22-50)66-78-58-32-28-54(42-62(58)82-66)56-30-34-60-64(44-56)84-68(80-60)48-17-25-52(26-18-48)72(90)76-38-40-86(3)4/h11-34,41-44H,5-10,35-40H2,1-4H3,(H,73,87)(H,74,88)(H,75,89)(H,76,90)(H,77,81)(H,78,82)(H,79,83)(H,80,84)
InChIKeyIVXNZTQIGXDOSP-UHFFFAOYSA-N
MW1197.46 g/mol
LogP12.28
Rot. Bonds25

About 4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[8-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]octyl]benzamide

4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[8-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]octyl]benzamide (PubChem CID 138648961) has the molecular formula C72H72N14O4 and a molecular weight of 1197.46 g/mol. Its IUPAC name is 4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[8-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]octyl]benzamide.

Molecular Properties

Compound Name4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[8-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]octyl]benzamide
PubChem CID138648961
Molecular FormulaC72H72N14O4
Molecular Weight1197.46 g/mol
Exact Mass1196.59
IUPAC Name4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[8-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]octyl]benzamide
SMILESCN(C)CCNC(=O)c1ccc(-c2nc3cc(-c4ccc5[nH]c(-c6ccc(C(=O)NCCCCCCCCNC(=O)c7ccc(-c8nc9cc(-c%10ccc%11[nH]c(-c%12ccc(C(=O)NCCN(C)C)cc%12)nc%11c%10)ccc9[nH]8)cc7)cc6)nc5c4)ccc3[nH]2)cc1
InChIInChI=1S/C72H72N14O4/c1-85(2)39-37-75-71(89)51-23-15-47(16-24-51)67-79-59-33-29-55(43-63(59)83-67)53-27-31-57-61(41-53)81-65(77-57)45-11-19-49(20-12-45)69(87)73-35-9-7-5-6-8-10-36-74-70(88)50-21-13-46(14-22-50)66-78-58-32-28-54(42-62(58)82-66)56-30-34-60-64(44-56)84-68(80-60)48-17-25-52(26-18-48)72(90)76-38-40-86(3)4/h11-34,41-44H,5-10,35-40H2,1-4H3,(H,73,87)(H,74,88)(H,75,89)(H,76,90)(H,77,81)(H,78,82)(H,79,83)(H,80,84)
InChIKeyIVXNZTQIGXDOSP-UHFFFAOYSA-N
XLogP12.28
TPSA237.60 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001197.46
LogP ≤ 512.28
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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-[8-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]octyl]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-[8-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]octyl]benzamide?
The IUPAC name of 4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[8-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]octyl]benzamide (CID 138648961) is 4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[8-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]octyl]benzamide.
What is the SMILES notation for 4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[8-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]octyl]benzamide?
The canonical SMILES for 4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[8-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]octyl]benzamide is CN(C)CCNC(=O)c1ccc(-c2nc3cc(-c4ccc5[nH]c(-c6ccc(C(=O)NCCCCCCCCNC(=O)c7ccc(-c8nc9cc(-c%10ccc%11[nH]c(-c%12ccc(C(=O)NCCN(C)C)cc%12)nc%11c%10)ccc9[nH]8)cc7)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-[8-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]octyl]benzamide?
The InChIKey is IVXNZTQIGXDOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H72N14O4/c1-85(2)39-37-75-71(89)51-23-15-47(16-24-51)67-79-59-33-29-55(43-63(59)83-67)53-27-31-57-61(41-53)81-65(77-57)45-11-19-49(20-12-45)69(87)73-35-9-7-5-6-8-10-36-74-70(88)50-21-13-46(14-22-50)66-78-58-32-28-54(42-62(58)82-66)56-30-34-60-64(44-56)84-68(80-60)48-17-25-52(26-18-48)72(90)76-38-40-86(3)4/h11-34,41-44H,5-10,35-40H2,1-4H3,(H,73,87)(H,74,88)(H,75,89)(H,76,90)(H,77,81)(H,78,82)(H,79,83)(H,80,84).
What are the key properties of 4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[8-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]octyl]benzamide?
4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[8-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]octyl]benzamide has a molecular weight of 1197.46 g/mol, XLogP of 12.28, 25 rotatable bonds, 8 hydrogen bond donors, and 10 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-[8-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]octyl]benzamide is sourced from PubChem (CID 138648961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).