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

C71H71N15O4 — CID 138648969

IUPAC4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[3-[3-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl-methylamino]propyl]benzamide
SMILESCN(C)CCNC(=O)c1ccc(-c2nc3ccc(-c4ccc5nc(-c6ccc(C(=O)NCCCN(C)CCCNC(=O)c7ccc(-c8nc9ccc(-c%10ccc%11nc(-c%12ccc(C(=O)NCCN(C)C)cc%12)[nH]c%11c%10)cc9[nH]8)cc7)cc6)[nH]c5c4)cc3[nH]2)cc1
InChIInChI=1S/C71H71N15O4/c1-84(2)38-34-74-70(89)50-20-12-46(13-21-50)66-78-58-30-26-54(42-62(58)82-66)52-24-28-56-60(40-52)80-64(76-56)44-8-16-48(17-9-44)68(87)72-32-6-36-86(5)37-7-33-73-69(88)49-18-10-45(11-19-49)65-77-57-29-25-53(41-61(57)81-65)55-27-31-59-63(43-55)83-67(79-59)47-14-22-51(23-15-47)71(90)75-35-39-85(3)4/h8-31,40-43H,6-7,32-39H2,1-5H3,(H,72,87)(H,73,88)(H,74,89)(H,75,90)(H,76,80)(H,77,81)(H,78,82)(H,79,83)
InChIKeyCEDUNWOEKHYVFU-UHFFFAOYSA-N
MW1198.45 g/mol
LogP10.65
Rot. Bonds24

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

4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[3-[3-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl-methylamino]propyl]benzamide (PubChem CID 138648969) has the molecular formula C71H71N15O4 and a molecular weight of 1198.45 g/mol. Its IUPAC name is 4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[3-[3-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl-methylamino]propyl]benzamide.

Molecular Properties

Compound Name4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[3-[3-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl-methylamino]propyl]benzamide
PubChem CID138648969
Molecular FormulaC71H71N15O4
Molecular Weight1198.45 g/mol
Exact Mass1197.58
IUPAC Name4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[3-[3-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl-methylamino]propyl]benzamide
SMILESCN(C)CCNC(=O)c1ccc(-c2nc3ccc(-c4ccc5nc(-c6ccc(C(=O)NCCCN(C)CCCNC(=O)c7ccc(-c8nc9ccc(-c%10ccc%11nc(-c%12ccc(C(=O)NCCN(C)C)cc%12)[nH]c%11c%10)cc9[nH]8)cc7)cc6)[nH]c5c4)cc3[nH]2)cc1
InChIInChI=1S/C71H71N15O4/c1-84(2)38-34-74-70(89)50-20-12-46(13-21-50)66-78-58-30-26-54(42-62(58)82-66)52-24-28-56-60(40-52)80-64(76-56)44-8-16-48(17-9-44)68(87)72-32-6-36-86(5)37-7-33-73-69(88)49-18-10-45(11-19-49)65-77-57-29-25-53(41-61(57)81-65)55-27-31-59-63(43-55)83-67(79-59)47-14-22-51(23-15-47)71(90)75-35-39-85(3)4/h8-31,40-43H,6-7,32-39H2,1-5H3,(H,72,87)(H,73,88)(H,74,89)(H,75,90)(H,76,80)(H,77,81)(H,78,82)(H,79,83)
InChIKeyCEDUNWOEKHYVFU-UHFFFAOYSA-N
XLogP10.65
TPSA240.84 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms90
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001198.45
LogP ≤ 510.65
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

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-[3-[3-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]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-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[3-[3-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl-methylamino]propyl]benzamide?
The IUPAC name of 4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[3-[3-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl-methylamino]propyl]benzamide (CID 138648969) is 4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[3-[3-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]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-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[3-[3-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl-methylamino]propyl]benzamide?
The canonical SMILES for 4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[3-[3-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl-methylamino]propyl]benzamide is CN(C)CCNC(=O)c1ccc(-c2nc3ccc(-c4ccc5nc(-c6ccc(C(=O)NCCCN(C)CCCNC(=O)c7ccc(-c8nc9ccc(-c%10ccc%11nc(-c%12ccc(C(=O)NCCN(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-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[3-[3-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl-methylamino]propyl]benzamide?
The InChIKey is CEDUNWOEKHYVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H71N15O4/c1-84(2)38-34-74-70(89)50-20-12-46(13-21-50)66-78-58-30-26-54(42-62(58)82-66)52-24-28-56-60(40-52)80-64(76-56)44-8-16-48(17-9-44)68(87)72-32-6-36-86(5)37-7-33-73-69(88)49-18-10-45(11-19-49)65-77-57-29-25-53(41-61(57)81-65)55-27-31-59-63(43-55)83-67(79-59)47-14-22-51(23-15-47)71(90)75-35-39-85(3)4/h8-31,40-43H,6-7,32-39H2,1-5H3,(H,72,87)(H,73,88)(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-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[3-[3-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl-methylamino]propyl]benzamide?
4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[3-[3-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl-methylamino]propyl]benzamide has a molecular weight of 1198.45 g/mol, XLogP of 10.65, 24 rotatable bonds, 8 hydrogen bond donors, and 11 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-[3-[3-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl-methylamino]propyl]benzamide is sourced from PubChem (CID 138648969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).