tert-butyl (1R,3S,5R)-3-[4-[4-[(E)-2-[4-[2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]ethenyl]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

C52H74N6O6Si2 — CID 58209488

IUPACtert-butyl (1R,3S,5R)-3-[4-[4-[(E)-2-[4-[2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]ethenyl]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1nc(-c2ccc(/C=C/c3ccc(-c4cn(COCC[Si](C)(C)C)c([C@@H]5C[C@H]6C[C@H]6N5C(=O)OC(C)(C)C)n4)cc3)cc2)cn1COCC[Si](C)(C)C
InChIInChI=1S/C52H74N6O6Si2/c1-51(2,3)63-49(59)57-43-27-39(43)29-45(57)47-53-41(31-55(47)33-61-23-25-65(7,8)9)37-19-15-35(16-20-37)13-14-36-17-21-38(22-18-36)42-32-56(34-62-24-26-66(10,11)12)48(54-42)46-30-40-28-44(40)58(46)50(60)64-52(4,5)6/h13-22,31-32,39-40,43-46H,23-30,33-34H2,1-12H3/b14-13+/t39-,40-,43-,44-,45+,46+/m1/s1
InChIKeyTUQWPQDVDIAPDM-FOGLGBEASA-N
MW935.37 g/mol
LogP12.35
Rot. Bonds16

About tert-butyl (1R,3S,5R)-3-[4-[4-[(E)-2-[4-[2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]ethenyl]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

tert-butyl (1R,3S,5R)-3-[4-[4-[(E)-2-[4-[2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]ethenyl]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 58209488) has the molecular formula C52H74N6O6Si2 and a molecular weight of 935.37 g/mol. Its IUPAC name is tert-butyl (1R,3S,5R)-3-[4-[4-[(E)-2-[4-[2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]ethenyl]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,3S,5R)-3-[4-[4-[(E)-2-[4-[2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]ethenyl]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID58209488
Molecular FormulaC52H74N6O6Si2
Molecular Weight935.37 g/mol
Exact Mass934.52
IUPAC Nametert-butyl (1R,3S,5R)-3-[4-[4-[(E)-2-[4-[2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]ethenyl]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1nc(-c2ccc(/C=C/c3ccc(-c4cn(COCC[Si](C)(C)C)c([C@@H]5C[C@H]6C[C@H]6N5C(=O)OC(C)(C)C)n4)cc3)cc2)cn1COCC[Si](C)(C)C
InChIInChI=1S/C52H74N6O6Si2/c1-51(2,3)63-49(59)57-43-27-39(43)29-45(57)47-53-41(31-55(47)33-61-23-25-65(7,8)9)37-19-15-35(16-20-37)13-14-36-17-21-38(22-18-36)42-32-56(34-62-24-26-66(10,11)12)48(54-42)46-30-40-28-44(40)58(46)50(60)64-52(4,5)6/h13-22,31-32,39-40,43-46H,23-30,33-34H2,1-12H3/b14-13+/t39-,40-,43-,44-,45+,46+/m1/s1
InChIKeyTUQWPQDVDIAPDM-FOGLGBEASA-N
XLogP12.35
TPSA113.18 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.37
LogP ≤ 512.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl (1R,3S,5R)-3-[4-[4-[(E)-2-[4-[2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]ethenyl]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate with MolForge

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Related Compounds

tert-butyl 2-[4-(4-bromophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-4-pyrazin-2-yloxypyrrolidine-1-carboxylate
CID 66620353
2-[4-(4-bromophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-4-(2-methoxyethoxy)pyrrolidine-1-carboxylic acid
CID 66788816
benzyl (2S)-2-[4-[4-[4-[5-ethyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate
CID 58371726
tert-butyl 3-[4-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 170746704
tert-butyl (1R,3S,5R)-3-[2-(methylamino)-1,3-thiazol-4-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 88893435
tert-butyl 2-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate
CID 67201133
tert-butyl (3S)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[4-[4-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]ethynyl]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]piperazine-1-carboxylate
CID 59611062
tert-butyl N-[16-(2-trimethylsilylethoxymethyl)-8-oxa-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2,4,6,11,15(18)-hexaen-14-yl]carbamate
CID 71073389
4-(4-phenylphenyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbaldehyde
CID 141048810
tert-butyl 4-[4-amino-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidine-1-carboxylate
CID 170747040
tert-butyl (3R,5S)-3-[3-iodo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-5-methylpiperidine-1-carboxylate
CID 177243004
tert-butyl (1S,3R,5S)-3-[5-[6-[3-[2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 66982259

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S,5R)-3-[4-[4-[(E)-2-[4-[2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]ethenyl]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of tert-butyl (1R,3S,5R)-3-[4-[4-[(E)-2-[4-[2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]ethenyl]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (CID 58209488) is tert-butyl (1R,3S,5R)-3-[4-[4-[(E)-2-[4-[2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]ethenyl]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,3S,5R)-3-[4-[4-[(E)-2-[4-[2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]ethenyl]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,3S,5R)-3-[4-[4-[(E)-2-[4-[2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]ethenyl]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1nc(-c2ccc(/C=C/c3ccc(-c4cn(COCC[Si](C)(C)C)c([C@@H]5C[C@H]6C[C@H]6N5C(=O)OC(C)(C)C)n4)cc3)cc2)cn1COCC[Si](C)(C)C.
What is the InChIKey of tert-butyl (1R,3S,5R)-3-[4-[4-[(E)-2-[4-[2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]ethenyl]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is TUQWPQDVDIAPDM-FOGLGBEASA-N. The full InChI is InChI=1S/C52H74N6O6Si2/c1-51(2,3)63-49(59)57-43-27-39(43)29-45(57)47-53-41(31-55(47)33-61-23-25-65(7,8)9)37-19-15-35(16-20-37)13-14-36-17-21-38(22-18-36)42-32-56(34-62-24-26-66(10,11)12)48(54-42)46-30-40-28-44(40)58(46)50(60)64-52(4,5)6/h13-22,31-32,39-40,43-46H,23-30,33-34H2,1-12H3/b14-13+/t39-,40-,43-,44-,45+,46+/m1/s1.
What are the key properties of tert-butyl (1R,3S,5R)-3-[4-[4-[(E)-2-[4-[2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]ethenyl]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
tert-butyl (1R,3S,5R)-3-[4-[4-[(E)-2-[4-[2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]ethenyl]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 935.37 g/mol, XLogP of 12.35, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,3S,5R)-3-[4-[4-[(E)-2-[4-[2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]ethenyl]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 58209488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).