methyl N'-[2-[3-[[4-[4-[2-[2-[2-[2-[2-[9-[2-[(3-carbamoylbenzoyl)amino]benzimidazol-1-yl]-3-oxononoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]phenyl]diazenyl]-4-hydroxyphenyl]ethyl]carbamimidate

C54H70N8O12 — CID 157430121

IUPACmethyl N'-[2-[3-[[4-[4-[2-[2-[2-[2-[2-[9-[2-[(3-carbamoylbenzoyl)amino]benzimidazol-1-yl]-3-oxononoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]phenyl]diazenyl]-4-hydroxyphenyl]ethyl]carbamimidate
SMILESCO/C(N)=N\CCc1ccc(O)c(/N=N/c2ccc(C(=O)CCCOCCOCCOCCOCCOCCOCCC(=O)CCCCCCn3c(NC(=O)c4cccc(C(N)=O)c4)nc4ccccc43)cc2)c1
InChIInChI=1S/C54H70N8O12/c1-68-53(56)57-24-22-40-16-21-50(65)47(38-40)61-60-44-19-17-41(18-20-44)49(64)15-9-26-69-28-30-71-32-34-73-36-37-74-35-33-72-31-29-70-27-23-45(63)12-4-2-3-7-25-62-48-14-6-5-13-46(48)58-54(62)59-52(67)43-11-8-10-42(39-43)51(55)66/h5-6,8,10-11,13-14,16-21,38-39,65H,2-4,7,9,12,15,22-37H2,1H3,(H2,55,66)(H2,56,57)(H,58,59,67)/b61-60+
InChIKeyBITBIXBTDKFFND-OGAWRBAASA-N
MW1023.20 g/mol
LogP7.68
Rot. Bonds38

About methyl N'-[2-[3-[[4-[4-[2-[2-[2-[2-[2-[9-[2-[(3-carbamoylbenzoyl)amino]benzimidazol-1-yl]-3-oxononoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]phenyl]diazenyl]-4-hydroxyphenyl]ethyl]carbamimidate

methyl N'-[2-[3-[[4-[4-[2-[2-[2-[2-[2-[9-[2-[(3-carbamoylbenzoyl)amino]benzimidazol-1-yl]-3-oxononoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]phenyl]diazenyl]-4-hydroxyphenyl]ethyl]carbamimidate (PubChem CID 157430121) has the molecular formula C54H70N8O12 and a molecular weight of 1023.20 g/mol. Its IUPAC name is methyl N'-[2-[3-[[4-[4-[2-[2-[2-[2-[2-[9-[2-[(3-carbamoylbenzoyl)amino]benzimidazol-1-yl]-3-oxononoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]phenyl]diazenyl]-4-hydroxyphenyl]ethyl]carbamimidate.

Molecular Properties

Compound Namemethyl N'-[2-[3-[[4-[4-[2-[2-[2-[2-[2-[9-[2-[(3-carbamoylbenzoyl)amino]benzimidazol-1-yl]-3-oxononoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]phenyl]diazenyl]-4-hydroxyphenyl]ethyl]carbamimidate
PubChem CID157430121
Molecular FormulaC54H70N8O12
Molecular Weight1023.20 g/mol
Exact Mass1022.51
IUPAC Namemethyl N'-[2-[3-[[4-[4-[2-[2-[2-[2-[2-[9-[2-[(3-carbamoylbenzoyl)amino]benzimidazol-1-yl]-3-oxononoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]phenyl]diazenyl]-4-hydroxyphenyl]ethyl]carbamimidate
SMILESCO/C(N)=N\CCc1ccc(O)c(/N=N/c2ccc(C(=O)CCCOCCOCCOCCOCCOCCOCCC(=O)CCCCCCn3c(NC(=O)c4cccc(C(N)=O)c4)nc4ccccc43)cc2)c1
InChIInChI=1S/C54H70N8O12/c1-68-53(56)57-24-22-40-16-21-50(65)47(38-40)61-60-44-19-17-41(18-20-44)49(64)15-9-26-69-28-30-71-32-34-73-36-37-74-35-33-72-31-29-70-27-23-45(63)12-4-2-3-7-25-62-48-14-6-5-13-46(48)58-54(62)59-52(67)43-11-8-10-42(39-43)51(55)66/h5-6,8,10-11,13-14,16-21,38-39,65H,2-4,7,9,12,15,22-37H2,1H3,(H2,55,66)(H2,56,57)(H,58,59,67)/b61-60+
InChIKeyBITBIXBTDKFFND-OGAWRBAASA-N
XLogP7.68
TPSA272.09 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds38
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001023.20
LogP ≤ 57.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl N'-[2-[3-[[4-[4-[2-[2-[2-[2-[2-[9-[2-[(3-carbamoylbenzoyl)amino]benzimidazol-1-yl]-3-oxononoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]phenyl]diazenyl]-4-hydroxyphenyl]ethyl]carbamimidate with MolForge

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Related Compounds

tert-butyl N-[2-[3-[[4-[2-[2-[2-[2-[2-[2-[3-[5-[2-[(3-carbamoylbenzoyl)amino]benzimidazol-1-yl]pentylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]diazenyl]-4-hydroxyphenyl]ethyl]carbamate;methyl 3-[[1-[5-[3-[2-[2-[2-[2-[2-[2-[[4-[[2-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]diazenyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentyl]benzimidazol-2-yl]carbamoyl]benzoate
CID 161475620
(3S)-N-[1-[5-[3-[2-[2-[2-[2-[3-[[4-[[5-(2-aminoethyl)-2-hydroxyphenyl]diazenyl]benzoyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]pentyl]benzimidazol-2-yl]-1-pyrazin-2-ylpiperidine-3-carboxamide;methyl 4-[4-hydroxy-3-[[4-[3-[2-[2-[2-[2-[3-[5-[2-[[(3S)-1-pyrazin-2-ylpiperidine-3-carbonyl]amino]benzimidazol-1-yl]pentylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylcarbamoyl]phenyl]diazenyl]phenyl]butanimidate
CID 159418618
3-amino-N-[1-(3-ethoxypropyl)benzimidazol-2-yl]benzamide;hydrochloride
CID 119770789
3-[[1-(6-bromohexyl)benzimidazol-2-yl]carbamoyl]benzoic acid
CID 172789945
methyl 3-[2-[(3-aminobenzoyl)amino]benzimidazol-1-yl]propanoate
CID 68792716
N-[1-(2-methoxyethyl)benzimidazol-2-yl]-1H-indazole-5-carboxamide
CID 154795635
3-N-[5-(hydroxymethyl)-1-propylbenzimidazol-2-yl]benzene-1,3-dicarboxamide
CID 164600980
N-(1-octylbenzimidazol-2-yl)benzamide
CID 21449929
N-hydroxy-3-[[1-(2-methoxyethyl)benzimidazol-2-yl]amino]benzamide
CID 134459830
3-methyl-N-(1-propylbenzimidazol-2-yl)benzamide
CID 8914480
2-[(3-aminobenzoyl)amino]-3-(3-methoxypropyl)benzimidazole-4-carboxamide
CID 70312601
3-chloro-N-(1-propylbenzimidazol-2-yl)benzamide
CID 4800861

Frequently Asked Questions

What is the IUPAC name of methyl N'-[2-[3-[[4-[4-[2-[2-[2-[2-[2-[9-[2-[(3-carbamoylbenzoyl)amino]benzimidazol-1-yl]-3-oxononoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]phenyl]diazenyl]-4-hydroxyphenyl]ethyl]carbamimidate?
The IUPAC name of methyl N'-[2-[3-[[4-[4-[2-[2-[2-[2-[2-[9-[2-[(3-carbamoylbenzoyl)amino]benzimidazol-1-yl]-3-oxononoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]phenyl]diazenyl]-4-hydroxyphenyl]ethyl]carbamimidate (CID 157430121) is methyl N'-[2-[3-[[4-[4-[2-[2-[2-[2-[2-[9-[2-[(3-carbamoylbenzoyl)amino]benzimidazol-1-yl]-3-oxononoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]phenyl]diazenyl]-4-hydroxyphenyl]ethyl]carbamimidate.
What is the SMILES notation for methyl N'-[2-[3-[[4-[4-[2-[2-[2-[2-[2-[9-[2-[(3-carbamoylbenzoyl)amino]benzimidazol-1-yl]-3-oxononoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]phenyl]diazenyl]-4-hydroxyphenyl]ethyl]carbamimidate?
The canonical SMILES for methyl N'-[2-[3-[[4-[4-[2-[2-[2-[2-[2-[9-[2-[(3-carbamoylbenzoyl)amino]benzimidazol-1-yl]-3-oxononoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]phenyl]diazenyl]-4-hydroxyphenyl]ethyl]carbamimidate is CO/C(N)=N\CCc1ccc(O)c(/N=N/c2ccc(C(=O)CCCOCCOCCOCCOCCOCCOCCC(=O)CCCCCCn3c(NC(=O)c4cccc(C(N)=O)c4)nc4ccccc43)cc2)c1.
What is the InChIKey of methyl N'-[2-[3-[[4-[4-[2-[2-[2-[2-[2-[9-[2-[(3-carbamoylbenzoyl)amino]benzimidazol-1-yl]-3-oxononoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]phenyl]diazenyl]-4-hydroxyphenyl]ethyl]carbamimidate?
The InChIKey is BITBIXBTDKFFND-OGAWRBAASA-N. The full InChI is InChI=1S/C54H70N8O12/c1-68-53(56)57-24-22-40-16-21-50(65)47(38-40)61-60-44-19-17-41(18-20-44)49(64)15-9-26-69-28-30-71-32-34-73-36-37-74-35-33-72-31-29-70-27-23-45(63)12-4-2-3-7-25-62-48-14-6-5-13-46(48)58-54(62)59-52(67)43-11-8-10-42(39-43)51(55)66/h5-6,8,10-11,13-14,16-21,38-39,65H,2-4,7,9,12,15,22-37H2,1H3,(H2,55,66)(H2,56,57)(H,58,59,67)/b61-60+.
What are the key properties of methyl N'-[2-[3-[[4-[4-[2-[2-[2-[2-[2-[9-[2-[(3-carbamoylbenzoyl)amino]benzimidazol-1-yl]-3-oxononoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]phenyl]diazenyl]-4-hydroxyphenyl]ethyl]carbamimidate?
methyl N'-[2-[3-[[4-[4-[2-[2-[2-[2-[2-[9-[2-[(3-carbamoylbenzoyl)amino]benzimidazol-1-yl]-3-oxononoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]phenyl]diazenyl]-4-hydroxyphenyl]ethyl]carbamimidate has a molecular weight of 1023.20 g/mol, XLogP of 7.68, 38 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[2-[3-[[4-[4-[2-[2-[2-[2-[2-[9-[2-[(3-carbamoylbenzoyl)amino]benzimidazol-1-yl]-3-oxononoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]phenyl]diazenyl]-4-hydroxyphenyl]ethyl]carbamimidate is sourced from PubChem (CID 157430121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).