tert-butyl [2-[4-[[2-butyl-6-(cyclopentanecarbonylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] carbonate

C35H41N3O4 — CID 67755933

IUPACtert-butyl [2-[4-[[2-butyl-6-(cyclopentanecarbonylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] carbonate
SMILESCCCCc1nc2ccc(NC(=O)C3CCCC3)cc2n1Cc1ccc(-c2ccccc2OC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C35H41N3O4/c1-5-6-15-32-37-29-21-20-27(36-33(39)26-11-7-8-12-26)22-30(29)38(32)23-24-16-18-25(19-17-24)28-13-9-10-14-31(28)41-34(40)42-35(2,3)4/h9-10,13-14,16-22,26H,5-8,11-12,15,23H2,1-4H3,(H,36,39)
InChIKeyFKBRNAAKHAAYOZ-UHFFFAOYSA-N
MW567.73 g/mol
LogP8.54
Rot. Bonds9

About tert-butyl [2-[4-[[2-butyl-6-(cyclopentanecarbonylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] carbonate

tert-butyl [2-[4-[[2-butyl-6-(cyclopentanecarbonylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] carbonate (PubChem CID 67755933) has the molecular formula C35H41N3O4 and a molecular weight of 567.73 g/mol. Its IUPAC name is tert-butyl [2-[4-[[2-butyl-6-(cyclopentanecarbonylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] carbonate.

Molecular Properties

Compound Nametert-butyl [2-[4-[[2-butyl-6-(cyclopentanecarbonylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] carbonate
PubChem CID67755933
Molecular FormulaC35H41N3O4
Molecular Weight567.73 g/mol
Exact Mass567.31
IUPAC Nametert-butyl [2-[4-[[2-butyl-6-(cyclopentanecarbonylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] carbonate
SMILESCCCCc1nc2ccc(NC(=O)C3CCCC3)cc2n1Cc1ccc(-c2ccccc2OC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C35H41N3O4/c1-5-6-15-32-37-29-21-20-27(36-33(39)26-11-7-8-12-26)22-30(29)38(32)23-24-16-18-25(19-17-24)28-13-9-10-14-31(28)41-34(40)42-35(2,3)4/h9-10,13-14,16-22,26H,5-8,11-12,15,23H2,1-4H3,(H,36,39)
InChIKeyFKBRNAAKHAAYOZ-UHFFFAOYSA-N
XLogP8.54
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.73
LogP ≤ 58.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-[[2-butyl-6-(cyclohexanecarbonylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67757642
[2-[4-[[2-butyl-6-(cyclohexanecarbonylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] N-(trifluoromethylsulfonyl)carbamate
CID 67755778
tert-butyl [2-[4-[(2-butylbenzimidazol-1-yl)methyl]phenyl]phenyl] carbonate
CID 67756422
[2-[4-[[2-butyl-6-[(4-cyclohexylcyclohexanecarbonyl)amino]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate;2,2,2-trifluoroacetic acid
CID 67692148
[2-[4-[[2-butyl-6-(oxan-2-ylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] ethyl carbonate
CID 67757750
tert-butyl [2-[4-[(2-propylbenzo[f]benzimidazol-3-yl)methyl]phenyl]phenyl] carbonate
CID 67756635
tert-butyl 2-[4-[[2-butyl-6-(oxan-2-ylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoate
CID 67572533
[2-[4-[[6-[butanoyl(pentyl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]phenyl] tert-butyl carbonate
CID 67757411
tert-butyl 2-[4-[[2-butyl-6-(2-cyclohexylethylamino)benzimidazol-1-yl]methyl]phenyl]benzoate
CID 67572787
tert-butyl [2-[4-[[2-butyl-5-(butylamino)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] carbonate
CID 67910163
tert-butyl [2-[4-[[2-butyl-5-(3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl)benzimidazol-1-yl]methyl]phenyl]phenyl] carbonate
CID 67691849
tert-butyl [2-[4-[[2-butyl-5-(pentanoylamino)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] carbonate
CID 67910181

Frequently Asked Questions

What is the IUPAC name of tert-butyl [2-[4-[[2-butyl-6-(cyclopentanecarbonylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] carbonate?
The IUPAC name of tert-butyl [2-[4-[[2-butyl-6-(cyclopentanecarbonylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] carbonate (CID 67755933) is tert-butyl [2-[4-[[2-butyl-6-(cyclopentanecarbonylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] carbonate.
What is the SMILES notation for tert-butyl [2-[4-[[2-butyl-6-(cyclopentanecarbonylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] carbonate?
The canonical SMILES for tert-butyl [2-[4-[[2-butyl-6-(cyclopentanecarbonylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] carbonate is CCCCc1nc2ccc(NC(=O)C3CCCC3)cc2n1Cc1ccc(-c2ccccc2OC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl [2-[4-[[2-butyl-6-(cyclopentanecarbonylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] carbonate?
The InChIKey is FKBRNAAKHAAYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N3O4/c1-5-6-15-32-37-29-21-20-27(36-33(39)26-11-7-8-12-26)22-30(29)38(32)23-24-16-18-25(19-17-24)28-13-9-10-14-31(28)41-34(40)42-35(2,3)4/h9-10,13-14,16-22,26H,5-8,11-12,15,23H2,1-4H3,(H,36,39).
What are the key properties of tert-butyl [2-[4-[[2-butyl-6-(cyclopentanecarbonylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] carbonate?
tert-butyl [2-[4-[[2-butyl-6-(cyclopentanecarbonylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] carbonate has a molecular weight of 567.73 g/mol, XLogP of 8.54, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [2-[4-[[2-butyl-6-(cyclopentanecarbonylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] carbonate is sourced from PubChem (CID 67755933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).