benzyl 3-[(2S)-2-[4-[4-(methoxycarbonylamino)-2-[(2,2,2-trifluoroacetyl)amino]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoate

C36H48F3N5O9Si — CID 89406134

About benzyl 3-[(2S)-2-[4-[4-(methoxycarbonylamino)-2-[(2,2,2-trifluoroacetyl)amino]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoate

benzyl 3-[(2S)-2-[4-[4-(methoxycarbonylamino)-2-[(2,2,2-trifluoroacetyl)amino]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoate (PubChem CID 89406134) has the molecular formula C36H48F3N5O9Si and a molecular weight of 779.89 g/mol. Its IUPAC name is benzyl 3-[(2S)-2-[4-[4-(methoxycarbonylamino)-2-[(2,2,2-trifluoroacetyl)amino]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoate.

Molecular Properties

• Compound Name: benzyl 3-[(2S)-2-[4-[4-(methoxycarbonylamino)-2-[(2,2,2-trifluoroacetyl)amino]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoate
• PubChem CID: 89406134
• Molecular Formula: C36H48F3N5O9Si
• Molecular Weight: 779.89 g/mol
• Exact Mass: 779.32
• IUPAC Name: benzyl 3-[(2S)-2-[4-[4-(methoxycarbonylamino)-2-[(2,2,2-trifluoroacetyl)amino]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoate
• SMILES: COC(=O)Nc1ccc(-c2cn(COCC[Si](C)(C)C)c([C@@H](COCCC(=O)OCc3ccccc3)NC(=O)OC(C)(C)C)n2)c(NC(=O)C(F)(F)F)c1
• InChI: InChI=1S/C36H48F3N5O9Si/c1-35(2,3)53-34(48)43-29(22-50-16-15-30(45)52-21-24-11-9-8-10-12-24)31-41-28(20-44(31)23-51-17-18-54(5,6)7)26-14-13-25(40-33(47)49-4)19-27(26)42-32(46)36(37,38)39/h8-14,19-20,29H,15-18,21-23H2,1-7H3,(H,40,47)(H,42,46)(H,43,48)/t29-/m1/s1
• InChIKey: YGMWIWSKILRBIU-GDLZYMKVSA-N
• XLogP: 7.26
• TPSA: 168.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	779.89
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(2S)-2-[4-[4-(methoxycarbonylamino)-2-[(2,2,2-trifluoroacetyl)amino]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoate?

The IUPAC name of benzyl 3-[(2S)-2-[4-[4-(methoxycarbonylamino)-2-[(2,2,2-trifluoroacetyl)amino]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoate (CID 89406134) is benzyl 3-[(2S)-2-[4-[4-(methoxycarbonylamino)-2-[(2,2,2-trifluoroacetyl)amino]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoate.

What is the SMILES notation for benzyl 3-[(2S)-2-[4-[4-(methoxycarbonylamino)-2-[(2,2,2-trifluoroacetyl)amino]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoate?

The canonical SMILES for benzyl 3-[(2S)-2-[4-[4-(methoxycarbonylamino)-2-[(2,2,2-trifluoroacetyl)amino]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoate is COC(=O)Nc1ccc(-c2cn(COCC[Si](C)(C)C)c([C@@H](COCCC(=O)OCc3ccccc3)NC(=O)OC(C)(C)C)n2)c(NC(=O)C(F)(F)F)c1.

What is the InChIKey of benzyl 3-[(2S)-2-[4-[4-(methoxycarbonylamino)-2-[(2,2,2-trifluoroacetyl)amino]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoate?

The InChIKey is YGMWIWSKILRBIU-GDLZYMKVSA-N. The full InChI is InChI=1S/C36H48F3N5O9Si/c1-35(2,3)53-34(48)43-29(22-50-16-15-30(45)52-21-24-11-9-8-10-12-24)31-41-28(20-44(31)23-51-17-18-54(5,6)7)26-14-13-25(40-33(47)49-4)19-27(26)42-32(46)36(37,38)39/h8-14,19-20,29H,15-18,21-23H2,1-7H3,(H,40,47)(H,42,46)(H,43,48)/t29-/m1/s1.

What are the key properties of benzyl 3-[(2S)-2-[4-[4-(methoxycarbonylamino)-2-[(2,2,2-trifluoroacetyl)amino]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoate?

benzyl 3-[(2S)-2-[4-[4-(methoxycarbonylamino)-2-[(2,2,2-trifluoroacetyl)amino]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoate has a molecular weight of 779.89 g/mol, XLogP of 7.26, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[(2S)-2-[4-[4-(methoxycarbonylamino)-2-[(2,2,2-trifluoroacetyl)amino]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoate is sourced from PubChem (CID 89406134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).