tert-butyl 2-[4-[[6-(1-adamantylcarbamoylamino)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoate

C40H48N4O3 — CID 15104339

IUPACtert-butyl 2-[4-[[6-(1-adamantylcarbamoylamino)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoate
SMILESCCCCc1nc2ccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)cc2n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C40H48N4O3/c1-5-6-11-36-42-34-17-16-31(41-38(46)43-40-22-27-18-28(23-40)20-29(19-27)24-40)21-35(34)44(36)25-26-12-14-30(15-13-26)32-9-7-8-10-33(32)37(45)47-39(2,3)4/h7-10,12-17,21,27-29H,5-6,11,18-20,22-25H2,1-4H3,(H2,41,43,46)
InChIKeyVJGUKBSZESZJHD-UHFFFAOYSA-N
MW632.85 g/mol
LogP9.14
Rot. Bonds9

About tert-butyl 2-[4-[[6-(1-adamantylcarbamoylamino)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoate

tert-butyl 2-[4-[[6-(1-adamantylcarbamoylamino)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoate (PubChem CID 15104339) has the molecular formula C40H48N4O3 and a molecular weight of 632.85 g/mol. Its IUPAC name is tert-butyl 2-[4-[[6-(1-adamantylcarbamoylamino)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[6-(1-adamantylcarbamoylamino)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoate
PubChem CID15104339
Molecular FormulaC40H48N4O3
Molecular Weight632.85 g/mol
Exact Mass632.37
IUPAC Nametert-butyl 2-[4-[[6-(1-adamantylcarbamoylamino)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoate
SMILESCCCCc1nc2ccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)cc2n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C40H48N4O3/c1-5-6-11-36-42-34-17-16-31(41-38(46)43-40-22-27-18-28(23-40)20-29(19-27)24-40)21-35(34)44(36)25-26-12-14-30(15-13-26)32-9-7-8-10-33(32)37(45)47-39(2,3)4/h7-10,12-17,21,27-29H,5-6,11,18-20,22-25H2,1-4H3,(H2,41,43,46)
InChIKeyVJGUKBSZESZJHD-UHFFFAOYSA-N
XLogP9.14
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.85
LogP ≤ 59.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-[4-[[2-butyl-6-[[2-(dimethylamino)acetyl]amino]benzimidazol-1-yl]methyl]phenyl]benzoate
CID 67572512
tert-butyl 2-[4-[[2-butyl-6-(oxan-2-ylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoate
CID 67572533
tert-butyl 2-[4-[[2-butyl-6-(2-cyclohexylethylamino)benzimidazol-1-yl]methyl]phenyl]benzoate
CID 67572787
tert-butyl 2-[4-[(6-amino-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoate
CID 10389303
tert-butyl 2-[4-[[2-butyl-6-(3,3-dimethylpiperidin-1-yl)benzimidazol-1-yl]methyl]phenyl]benzoate
CID 15661949
tert-butyl 2-[4-[[6-(2-anilinoethylcarbamoyl)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 67572326
tert-butyl 2-[4-[[6-[butanoyl(methyl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 67572249
2-butyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carboxylic acid
CID 15069196
6-[[2-butyl-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carbonyl]amino]hexanoic acid
CID 67572277
tert-butyl 2-[4-[[2-butyl-6-[ethoxycarbonyl(methyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoate
CID 86749695
tert-butyl 2-[4-[[2-butyl-6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]benzimidazol-1-yl]methyl]phenyl]benzoate
CID 15181503
tert-butyl 2-[4-[[2-butyl-6-[cyclohexylcarbamoyl(ethyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoate
CID 86749694

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[6-(1-adamantylcarbamoylamino)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoate?
The IUPAC name of tert-butyl 2-[4-[[6-(1-adamantylcarbamoylamino)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoate (CID 15104339) is tert-butyl 2-[4-[[6-(1-adamantylcarbamoylamino)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoate.
What is the SMILES notation for tert-butyl 2-[4-[[6-(1-adamantylcarbamoylamino)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoate?
The canonical SMILES for tert-butyl 2-[4-[[6-(1-adamantylcarbamoylamino)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoate is CCCCc1nc2ccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)cc2n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[4-[[6-(1-adamantylcarbamoylamino)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoate?
The InChIKey is VJGUKBSZESZJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48N4O3/c1-5-6-11-36-42-34-17-16-31(41-38(46)43-40-22-27-18-28(23-40)20-29(19-27)24-40)21-35(34)44(36)25-26-12-14-30(15-13-26)32-9-7-8-10-33(32)37(45)47-39(2,3)4/h7-10,12-17,21,27-29H,5-6,11,18-20,22-25H2,1-4H3,(H2,41,43,46).
What are the key properties of tert-butyl 2-[4-[[6-(1-adamantylcarbamoylamino)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoate?
tert-butyl 2-[4-[[6-(1-adamantylcarbamoylamino)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoate has a molecular weight of 632.85 g/mol, XLogP of 9.14, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[6-(1-adamantylcarbamoylamino)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoate is sourced from PubChem (CID 15104339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).