methyl 2-amino-3-(1-tritylimidazol-4-yl)-2-[(1-tritylimidazol-4-yl)methyl]propanoate

C49H43N5O2 — CID 15491433

IUPACmethyl 2-amino-3-(1-tritylimidazol-4-yl)-2-[(1-tritylimidazol-4-yl)methyl]propanoate
SMILESCOC(=O)C(N)(Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C49H43N5O2/c1-56-46(55)47(50,32-44-34-53(36-51-44)48(38-20-8-2-9-21-38,39-22-10-3-11-23-39)40-24-12-4-13-25-40)33-45-35-54(37-52-45)49(41-26-14-5-15-27-41,42-28-16-6-17-29-42)43-30-18-7-19-31-43/h2-31,34-37H,32-33,50H2,1H3
InChIKeyOEBZIAPUMVWCOA-UHFFFAOYSA-N
MW733.92 g/mol
LogP8.42
Rot. Bonds13

About methyl 2-amino-3-(1-tritylimidazol-4-yl)-2-[(1-tritylimidazol-4-yl)methyl]propanoate

methyl 2-amino-3-(1-tritylimidazol-4-yl)-2-[(1-tritylimidazol-4-yl)methyl]propanoate (PubChem CID 15491433) has the molecular formula C49H43N5O2 and a molecular weight of 733.92 g/mol. Its IUPAC name is methyl 2-amino-3-(1-tritylimidazol-4-yl)-2-[(1-tritylimidazol-4-yl)methyl]propanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(1-tritylimidazol-4-yl)-2-[(1-tritylimidazol-4-yl)methyl]propanoate
PubChem CID15491433
Molecular FormulaC49H43N5O2
Molecular Weight733.92 g/mol
Exact Mass733.34
IUPAC Namemethyl 2-amino-3-(1-tritylimidazol-4-yl)-2-[(1-tritylimidazol-4-yl)methyl]propanoate
SMILESCOC(=O)C(N)(Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C49H43N5O2/c1-56-46(55)47(50,32-44-34-53(36-51-44)48(38-20-8-2-9-21-38,39-22-10-3-11-23-39)40-24-12-4-13-25-40)33-45-35-54(37-52-45)49(41-26-14-5-15-27-41,42-28-16-6-17-29-42)43-30-18-7-19-31-43/h2-31,34-37H,32-33,50H2,1H3
InChIKeyOEBZIAPUMVWCOA-UHFFFAOYSA-N
XLogP8.42
TPSA87.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.92
LogP ≤ 58.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(1-tritylimidazol-4-yl)-2-[(1-tritylimidazol-4-yl)methyl]propanoate?
The IUPAC name of methyl 2-amino-3-(1-tritylimidazol-4-yl)-2-[(1-tritylimidazol-4-yl)methyl]propanoate (CID 15491433) is methyl 2-amino-3-(1-tritylimidazol-4-yl)-2-[(1-tritylimidazol-4-yl)methyl]propanoate.
What is the SMILES notation for methyl 2-amino-3-(1-tritylimidazol-4-yl)-2-[(1-tritylimidazol-4-yl)methyl]propanoate?
The canonical SMILES for methyl 2-amino-3-(1-tritylimidazol-4-yl)-2-[(1-tritylimidazol-4-yl)methyl]propanoate is COC(=O)C(N)(Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.
What is the InChIKey of methyl 2-amino-3-(1-tritylimidazol-4-yl)-2-[(1-tritylimidazol-4-yl)methyl]propanoate?
The InChIKey is OEBZIAPUMVWCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H43N5O2/c1-56-46(55)47(50,32-44-34-53(36-51-44)48(38-20-8-2-9-21-38,39-22-10-3-11-23-39)40-24-12-4-13-25-40)33-45-35-54(37-52-45)49(41-26-14-5-15-27-41,42-28-16-6-17-29-42)43-30-18-7-19-31-43/h2-31,34-37H,32-33,50H2,1H3.
What are the key properties of methyl 2-amino-3-(1-tritylimidazol-4-yl)-2-[(1-tritylimidazol-4-yl)methyl]propanoate?
methyl 2-amino-3-(1-tritylimidazol-4-yl)-2-[(1-tritylimidazol-4-yl)methyl]propanoate has a molecular weight of 733.92 g/mol, XLogP of 8.42, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(1-tritylimidazol-4-yl)-2-[(1-tritylimidazol-4-yl)methyl]propanoate is sourced from PubChem (CID 15491433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).