tert-butyl 2-[1-[5-(2-amino-5-chlorophenyl)-2-pyridinyl]-2-phenylethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate

C37H43ClN4O3Si — CID 140807224

IUPACtert-butyl 2-[1-[5-(2-amino-5-chlorophenyl)-2-pyridinyl]-2-phenylethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc2c(c1)nc(C(Cc1ccccc1)c1ccc(-c3cc(Cl)ccc3N)cn1)n2COCC[Si](C)(C)C
InChIInChI=1S/C37H43ClN4O3Si/c1-37(2,3)45-36(43)26-13-17-34-33(21-26)41-35(42(34)24-44-18-19-46(4,5)6)30(20-25-10-8-7-9-11-25)32-16-12-27(23-40-32)29-22-28(38)14-15-31(29)39/h7-17,21-23,30H,18-20,24,39H2,1-6H3
InChIKeyUTLWMCQMSYBVIN-UHFFFAOYSA-N
MW655.32 g/mol
LogP8.98
Rot. Bonds11

About tert-butyl 2-[1-[5-(2-amino-5-chlorophenyl)-2-pyridinyl]-2-phenylethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate

tert-butyl 2-[1-[5-(2-amino-5-chlorophenyl)-2-pyridinyl]-2-phenylethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate (PubChem CID 140807224) has the molecular formula C37H43ClN4O3Si and a molecular weight of 655.32 g/mol. Its IUPAC name is tert-butyl 2-[1-[5-(2-amino-5-chlorophenyl)-2-pyridinyl]-2-phenylethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[1-[5-(2-amino-5-chlorophenyl)-2-pyridinyl]-2-phenylethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate
PubChem CID140807224
Molecular FormulaC37H43ClN4O3Si
Molecular Weight655.32 g/mol
Exact Mass654.28
IUPAC Nametert-butyl 2-[1-[5-(2-amino-5-chlorophenyl)-2-pyridinyl]-2-phenylethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc2c(c1)nc(C(Cc1ccccc1)c1ccc(-c3cc(Cl)ccc3N)cn1)n2COCC[Si](C)(C)C
InChIInChI=1S/C37H43ClN4O3Si/c1-37(2,3)45-36(43)26-13-17-34-33(21-26)41-35(42(34)24-44-18-19-46(4,5)6)30(20-25-10-8-7-9-11-25)32-16-12-27(23-40-32)29-22-28(38)14-15-31(29)39/h7-17,21-23,30H,18-20,24,39H2,1-6H3
InChIKeyUTLWMCQMSYBVIN-UHFFFAOYSA-N
XLogP8.98
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.32
LogP ≤ 58.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

methyl N-[4-[2-[1-(5-bromo-2-pyridinyl)-2-phenylethyl]-5-chloro-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]carbamate
CID 140799804
tert-butyl 3-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-6-yl]benzoate
CID 58382442
tert-butyl 4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-3-phenylpropanoyl]amino]benzoate
CID 130202675
3-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-6-yl]benzoic acid;tert-butyl 3-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-6-yl]benzoate
CID 158782899
tert-butyl N-[(1S)-1-[4-(3-amino-1,2-benzoxazol-6-yl)-5-chloro-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-phenylethyl]carbamate
CID 66938773
tert-butyl N-[(1R)-1-[5-[[(2-amino-3,3,3-trifluoro-2-methylpropyl)amino]methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]carbamate
CID 171778813
methyl 2-[6-chloro-3-oxo-2-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate
CID 68680030
tert-butyl-[2-[5-chloro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]ethynyl]-dimethylsilane
CID 155723207
2-butyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carboxylic acid
CID 15069196
methyl 2-[1-[5-(2-amino-5-chlorophenyl)-2-pyridinyl]-2-cyclopropylethyl]-3H-indole-6-carboxylate
CID 161243222
5-(2-amino-5-chlorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-amine
CID 171757792
methyl 3-amino-6-[2-methyl-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-6-yl]pyridine-2-carboxylate
CID 86692086

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[5-(2-amino-5-chlorophenyl)-2-pyridinyl]-2-phenylethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate?
The IUPAC name of tert-butyl 2-[1-[5-(2-amino-5-chlorophenyl)-2-pyridinyl]-2-phenylethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate (CID 140807224) is tert-butyl 2-[1-[5-(2-amino-5-chlorophenyl)-2-pyridinyl]-2-phenylethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate.
What is the SMILES notation for tert-butyl 2-[1-[5-(2-amino-5-chlorophenyl)-2-pyridinyl]-2-phenylethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate?
The canonical SMILES for tert-butyl 2-[1-[5-(2-amino-5-chlorophenyl)-2-pyridinyl]-2-phenylethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate is CC(C)(C)OC(=O)c1ccc2c(c1)nc(C(Cc1ccccc1)c1ccc(-c3cc(Cl)ccc3N)cn1)n2COCC[Si](C)(C)C.
What is the InChIKey of tert-butyl 2-[1-[5-(2-amino-5-chlorophenyl)-2-pyridinyl]-2-phenylethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate?
The InChIKey is UTLWMCQMSYBVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43ClN4O3Si/c1-37(2,3)45-36(43)26-13-17-34-33(21-26)41-35(42(34)24-44-18-19-46(4,5)6)30(20-25-10-8-7-9-11-25)32-16-12-27(23-40-32)29-22-28(38)14-15-31(29)39/h7-17,21-23,30H,18-20,24,39H2,1-6H3.
What are the key properties of tert-butyl 2-[1-[5-(2-amino-5-chlorophenyl)-2-pyridinyl]-2-phenylethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate?
tert-butyl 2-[1-[5-(2-amino-5-chlorophenyl)-2-pyridinyl]-2-phenylethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate has a molecular weight of 655.32 g/mol, XLogP of 8.98, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-[5-(2-amino-5-chlorophenyl)-2-pyridinyl]-2-phenylethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 140807224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).