tert-butyl N-[[(4R)-4-[4-(1-methylpyrazol-4-yl)phenyl]-2,5-dioxo-1-(2-trimethylsilylethoxymethyl)imidazolidin-4-yl]methyl]carbamate;methyl 2-(bromomethyl)-5-methylbenzoate

C35H48BrN5O7Si — CID 91094433

IUPACtert-butyl N-[[(4R)-4-[4-(1-methylpyrazol-4-yl)phenyl]-2,5-dioxo-1-(2-trimethylsilylethoxymethyl)imidazolidin-4-yl]methyl]carbamate;methyl 2-(bromomethyl)-5-methylbenzoate
SMILESCOC(=O)c1cc(C)ccc1CBr.Cn1cc(-c2ccc([C@]3(CNC(=O)OC(C)(C)C)NC(=O)N(COCC[Si](C)(C)C)C3=O)cc2)cn1
InChIInChI=1S/C25H37N5O5Si.C10H11BrO2/c1-24(2,3)35-23(33)26-16-25(20-10-8-18(9-11-20)19-14-27-29(4)15-19)21(31)30(22(32)28-25)17-34-12-13-36(5,6)7;1-7-3-4-8(6-11)9(5-7)10(12)13-2/h8-11,14-15H,12-13,16-17H2,1-7H3,(H,26,33)(H,28,32);3-5H,6H2,1-2H3/t25-;/m0./s1
InChIKeyIEHPHHFBOYBFOG-UQIIZPHYSA-N
MW758.79 g/mol
LogP6.35
Rot. Bonds11

About tert-butyl N-[[(4R)-4-[4-(1-methylpyrazol-4-yl)phenyl]-2,5-dioxo-1-(2-trimethylsilylethoxymethyl)imidazolidin-4-yl]methyl]carbamate;methyl 2-(bromomethyl)-5-methylbenzoate

tert-butyl N-[[(4R)-4-[4-(1-methylpyrazol-4-yl)phenyl]-2,5-dioxo-1-(2-trimethylsilylethoxymethyl)imidazolidin-4-yl]methyl]carbamate;methyl 2-(bromomethyl)-5-methylbenzoate (PubChem CID 91094433) has the molecular formula C35H48BrN5O7Si and a molecular weight of 758.79 g/mol. Its IUPAC name is tert-butyl N-[[(4R)-4-[4-(1-methylpyrazol-4-yl)phenyl]-2,5-dioxo-1-(2-trimethylsilylethoxymethyl)imidazolidin-4-yl]methyl]carbamate;methyl 2-(bromomethyl)-5-methylbenzoate.

Molecular Properties

Compound Nametert-butyl N-[[(4R)-4-[4-(1-methylpyrazol-4-yl)phenyl]-2,5-dioxo-1-(2-trimethylsilylethoxymethyl)imidazolidin-4-yl]methyl]carbamate;methyl 2-(bromomethyl)-5-methylbenzoate
PubChem CID91094433
Molecular FormulaC35H48BrN5O7Si
Molecular Weight758.79 g/mol
Exact Mass757.25
IUPAC Nametert-butyl N-[[(4R)-4-[4-(1-methylpyrazol-4-yl)phenyl]-2,5-dioxo-1-(2-trimethylsilylethoxymethyl)imidazolidin-4-yl]methyl]carbamate;methyl 2-(bromomethyl)-5-methylbenzoate
SMILESCOC(=O)c1cc(C)ccc1CBr.Cn1cc(-c2ccc([C@]3(CNC(=O)OC(C)(C)C)NC(=O)N(COCC[Si](C)(C)C)C3=O)cc2)cn1
InChIInChI=1S/C25H37N5O5Si.C10H11BrO2/c1-24(2,3)35-23(33)26-16-25(20-10-8-18(9-11-20)19-14-27-29(4)15-19)21(31)30(22(32)28-25)17-34-12-13-36(5,6)7;1-7-3-4-8(6-11)9(5-7)10(12)13-2/h8-11,14-15H,12-13,16-17H2,1-7H3,(H,26,33)(H,28,32);3-5H,6H2,1-2H3/t25-;/m0./s1
InChIKeyIEHPHHFBOYBFOG-UQIIZPHYSA-N
XLogP6.35
TPSA141.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.79
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[[4-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-2,5-dioxo-1-(2-trimethylsilylethoxymethyl)imidazolidin-4-yl]methyl]carbamate;methyl 4-acetylbenzoate;methyl 4-(2-aminoacetyl)benzoate;methyl 4-(2-bromoacetyl)benzoate;methyl 4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,5-dioxoimidazolidin-4-yl]benzoate;methyl 4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,5-dioxo-1-(2-trimethylsilylethoxymethyl)imidazolidin-4-yl]benzoate
CID 160783567
methyl 2-(bromomethyl)-5-[6-chloro-3-(1-methylpyrazol-4-yl)-2-pyridinyl]benzoate
CID 142510619
(5R)-5-[(1,6-dihydroxyisoindol-2-yl)methyl]-5-(4-pyridin-4-ylphenyl)-3-(2-trimethylsilylethoxymethyl)imidazolidine-2,4-dione
CID 91348983
tert-butyl N-[3-(1-methylpyrazol-4-yl)-2-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]pyrrol-1-yl]sulfonylcarbamate
CID 153363619
tert-butyl N-[2-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]carbamate
CID 146267007
tert-butyl 2-[(1R,3S)-1-fluoro-6-(1-methylpyrazol-4-yl)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetate
CID 118958129
methyl 5-[[4-ethyl-4-(4-fluorophenyl)-2,5-dioxoimidazolidin-1-yl]methyl]-2-methylfuran-3-carboxylate
CID 78726868
methyl 5-methyl-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-3-carboxylate
CID 70118140
methyl 4-amino-5-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazol-4-yl]pyridine-3-carboxylate
CID 142411634
methyl 4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-methylbenzoate
CID 118045392
methyl 6-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-5-methylimidazo[1,2-a]pyridine-8-carboxylate
CID 146501280
methyl (2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-(1-methylpyrazol-4-yl)benzoyl]amino]butanoate
CID 71045175

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(4R)-4-[4-(1-methylpyrazol-4-yl)phenyl]-2,5-dioxo-1-(2-trimethylsilylethoxymethyl)imidazolidin-4-yl]methyl]carbamate;methyl 2-(bromomethyl)-5-methylbenzoate?
The IUPAC name of tert-butyl N-[[(4R)-4-[4-(1-methylpyrazol-4-yl)phenyl]-2,5-dioxo-1-(2-trimethylsilylethoxymethyl)imidazolidin-4-yl]methyl]carbamate;methyl 2-(bromomethyl)-5-methylbenzoate (CID 91094433) is tert-butyl N-[[(4R)-4-[4-(1-methylpyrazol-4-yl)phenyl]-2,5-dioxo-1-(2-trimethylsilylethoxymethyl)imidazolidin-4-yl]methyl]carbamate;methyl 2-(bromomethyl)-5-methylbenzoate.
What is the SMILES notation for tert-butyl N-[[(4R)-4-[4-(1-methylpyrazol-4-yl)phenyl]-2,5-dioxo-1-(2-trimethylsilylethoxymethyl)imidazolidin-4-yl]methyl]carbamate;methyl 2-(bromomethyl)-5-methylbenzoate?
The canonical SMILES for tert-butyl N-[[(4R)-4-[4-(1-methylpyrazol-4-yl)phenyl]-2,5-dioxo-1-(2-trimethylsilylethoxymethyl)imidazolidin-4-yl]methyl]carbamate;methyl 2-(bromomethyl)-5-methylbenzoate is COC(=O)c1cc(C)ccc1CBr.Cn1cc(-c2ccc([C@]3(CNC(=O)OC(C)(C)C)NC(=O)N(COCC[Si](C)(C)C)C3=O)cc2)cn1.
What is the InChIKey of tert-butyl N-[[(4R)-4-[4-(1-methylpyrazol-4-yl)phenyl]-2,5-dioxo-1-(2-trimethylsilylethoxymethyl)imidazolidin-4-yl]methyl]carbamate;methyl 2-(bromomethyl)-5-methylbenzoate?
The InChIKey is IEHPHHFBOYBFOG-UQIIZPHYSA-N. The full InChI is InChI=1S/C25H37N5O5Si.C10H11BrO2/c1-24(2,3)35-23(33)26-16-25(20-10-8-18(9-11-20)19-14-27-29(4)15-19)21(31)30(22(32)28-25)17-34-12-13-36(5,6)7;1-7-3-4-8(6-11)9(5-7)10(12)13-2/h8-11,14-15H,12-13,16-17H2,1-7H3,(H,26,33)(H,28,32);3-5H,6H2,1-2H3/t25-;/m0./s1.
What are the key properties of tert-butyl N-[[(4R)-4-[4-(1-methylpyrazol-4-yl)phenyl]-2,5-dioxo-1-(2-trimethylsilylethoxymethyl)imidazolidin-4-yl]methyl]carbamate;methyl 2-(bromomethyl)-5-methylbenzoate?
tert-butyl N-[[(4R)-4-[4-(1-methylpyrazol-4-yl)phenyl]-2,5-dioxo-1-(2-trimethylsilylethoxymethyl)imidazolidin-4-yl]methyl]carbamate;methyl 2-(bromomethyl)-5-methylbenzoate has a molecular weight of 758.79 g/mol, XLogP of 6.35, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(4R)-4-[4-(1-methylpyrazol-4-yl)phenyl]-2,5-dioxo-1-(2-trimethylsilylethoxymethyl)imidazolidin-4-yl]methyl]carbamate;methyl 2-(bromomethyl)-5-methylbenzoate is sourced from PubChem (CID 91094433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).