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

C56H47N5O2 — CID 15491432

IUPACmethyl 2-(benzylideneamino)-3-(1-tritylimidazol-4-yl)-2-[(1-tritylimidazol-4-yl)methyl]propanoate
SMILESCOC(=O)C(Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)(Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)/N=C/c1ccccc1
InChIInChI=1S/C56H47N5O2/c1-63-53(62)54(59-39-44-23-9-2-10-24-44,37-51-40-60(42-57-51)55(45-25-11-3-12-26-45,46-27-13-4-14-28-46)47-29-15-5-16-30-47)38-52-41-61(43-58-52)56(48-31-17-6-18-32-48,49-33-19-7-20-34-49)50-35-21-8-22-36-50/h2-36,39-43H,37-38H2,1H3/b59-39+
InChIKeyZZDQMOPOMMXZSV-UDUORYBASA-N
MW822.03 g/mol
LogP10.58
Rot. Bonds15

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

methyl 2-(benzylideneamino)-3-(1-tritylimidazol-4-yl)-2-[(1-tritylimidazol-4-yl)methyl]propanoate (PubChem CID 15491432) has the molecular formula C56H47N5O2 and a molecular weight of 822.03 g/mol. Its IUPAC name is methyl 2-(benzylideneamino)-3-(1-tritylimidazol-4-yl)-2-[(1-tritylimidazol-4-yl)methyl]propanoate.

Molecular Properties

Compound Namemethyl 2-(benzylideneamino)-3-(1-tritylimidazol-4-yl)-2-[(1-tritylimidazol-4-yl)methyl]propanoate
PubChem CID15491432
Molecular FormulaC56H47N5O2
Molecular Weight822.03 g/mol
Exact Mass821.37
IUPAC Namemethyl 2-(benzylideneamino)-3-(1-tritylimidazol-4-yl)-2-[(1-tritylimidazol-4-yl)methyl]propanoate
SMILESCOC(=O)C(Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)(Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)/N=C/c1ccccc1
InChIInChI=1S/C56H47N5O2/c1-63-53(62)54(59-39-44-23-9-2-10-24-44,37-51-40-60(42-57-51)55(45-25-11-3-12-26-45,46-27-13-4-14-28-46)47-29-15-5-16-30-47)38-52-41-61(43-58-52)56(48-31-17-6-18-32-48,49-33-19-7-20-34-49)50-35-21-8-22-36-50/h2-36,39-43H,37-38H2,1H3/b59-39+
InChIKeyZZDQMOPOMMXZSV-UDUORYBASA-N
XLogP10.58
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.03
LogP ≤ 510.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze methyl 2-(benzylideneamino)-3-(1-tritylimidazol-4-yl)-2-[(1-tritylimidazol-4-yl)methyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-(benzylideneamino)-3-(1-tritylimidazol-4-yl)-2-[(1-tritylimidazol-4-yl)methyl]propanoate?
The IUPAC name of methyl 2-(benzylideneamino)-3-(1-tritylimidazol-4-yl)-2-[(1-tritylimidazol-4-yl)methyl]propanoate (CID 15491432) is methyl 2-(benzylideneamino)-3-(1-tritylimidazol-4-yl)-2-[(1-tritylimidazol-4-yl)methyl]propanoate.
What is the SMILES notation for methyl 2-(benzylideneamino)-3-(1-tritylimidazol-4-yl)-2-[(1-tritylimidazol-4-yl)methyl]propanoate?
The canonical SMILES for methyl 2-(benzylideneamino)-3-(1-tritylimidazol-4-yl)-2-[(1-tritylimidazol-4-yl)methyl]propanoate is COC(=O)C(Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)(Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)/N=C/c1ccccc1.
What is the InChIKey of methyl 2-(benzylideneamino)-3-(1-tritylimidazol-4-yl)-2-[(1-tritylimidazol-4-yl)methyl]propanoate?
The InChIKey is ZZDQMOPOMMXZSV-UDUORYBASA-N. The full InChI is InChI=1S/C56H47N5O2/c1-63-53(62)54(59-39-44-23-9-2-10-24-44,37-51-40-60(42-57-51)55(45-25-11-3-12-26-45,46-27-13-4-14-28-46)47-29-15-5-16-30-47)38-52-41-61(43-58-52)56(48-31-17-6-18-32-48,49-33-19-7-20-34-49)50-35-21-8-22-36-50/h2-36,39-43H,37-38H2,1H3/b59-39+.
What are the key properties of methyl 2-(benzylideneamino)-3-(1-tritylimidazol-4-yl)-2-[(1-tritylimidazol-4-yl)methyl]propanoate?
methyl 2-(benzylideneamino)-3-(1-tritylimidazol-4-yl)-2-[(1-tritylimidazol-4-yl)methyl]propanoate has a molecular weight of 822.03 g/mol, XLogP of 10.58, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(benzylideneamino)-3-(1-tritylimidazol-4-yl)-2-[(1-tritylimidazol-4-yl)methyl]propanoate is sourced from PubChem (CID 15491432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).