3-[[3-[4-[4-(methoxycarbonylamino)-2-[(2,2,2-trifluoroacetyl)amino]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-methylamino]propanoic acid

C31H47F3N6O8Si — CID 87132675

About 3-[[3-[4-[4-(methoxycarbonylamino)-2-[(2,2,2-trifluoroacetyl)amino]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-methylamino]propanoic acid

3-[[3-[4-[4-(methoxycarbonylamino)-2-[(2,2,2-trifluoroacetyl)amino]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-methylamino]propanoic acid (PubChem CID 87132675) has the molecular formula C31H47F3N6O8Si and a molecular weight of 716.83 g/mol. Its IUPAC name is 3-[[3-[4-[4-(methoxycarbonylamino)-2-[(2,2,2-trifluoroacetyl)amino]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-methylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[3-[4-[4-(methoxycarbonylamino)-2-[(2,2,2-trifluoroacetyl)amino]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-methylamino]propanoic acid
• PubChem CID: 87132675
• Molecular Formula: C31H47F3N6O8Si
• Molecular Weight: 716.83 g/mol
• Exact Mass: 716.32
• IUPAC Name: 3-[[3-[4-[4-(methoxycarbonylamino)-2-[(2,2,2-trifluoroacetyl)amino]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-methylamino]propanoic acid
• SMILES: COC(=O)Nc1ccc(-c2cn(COCC[Si](C)(C)C)c(C(CCN(C)CCC(=O)O)NC(=O)OC(C)(C)C)n2)c(NC(=O)C(F)(F)F)c1
• InChI: InChI=1S/C31H47F3N6O8Si/c1-30(2,3)48-29(45)38-22(11-13-39(4)14-12-25(41)42)26-36-24(18-40(26)19-47-15-16-49(6,7)8)21-10-9-20(35-28(44)46-5)17-23(21)37-27(43)31(32,33)34/h9-10,17-18,22H,11-16,19H2,1-8H3,(H,35,44)(H,37,43)(H,38,45)(H,41,42)
• InChIKey: PJNRIYBJGCCABG-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 173.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.83
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[4-[4-(methoxycarbonylamino)-2-[(2,2,2-trifluoroacetyl)amino]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-methylamino]propanoic acid?

The IUPAC name of 3-[[3-[4-[4-(methoxycarbonylamino)-2-[(2,2,2-trifluoroacetyl)amino]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-methylamino]propanoic acid (CID 87132675) is 3-[[3-[4-[4-(methoxycarbonylamino)-2-[(2,2,2-trifluoroacetyl)amino]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-methylamino]propanoic acid.

What is the SMILES notation for 3-[[3-[4-[4-(methoxycarbonylamino)-2-[(2,2,2-trifluoroacetyl)amino]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-methylamino]propanoic acid?

The canonical SMILES for 3-[[3-[4-[4-(methoxycarbonylamino)-2-[(2,2,2-trifluoroacetyl)amino]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-methylamino]propanoic acid is COC(=O)Nc1ccc(-c2cn(COCC[Si](C)(C)C)c(C(CCN(C)CCC(=O)O)NC(=O)OC(C)(C)C)n2)c(NC(=O)C(F)(F)F)c1.

What is the InChIKey of 3-[[3-[4-[4-(methoxycarbonylamino)-2-[(2,2,2-trifluoroacetyl)amino]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-methylamino]propanoic acid?

The InChIKey is PJNRIYBJGCCABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47F3N6O8Si/c1-30(2,3)48-29(45)38-22(11-13-39(4)14-12-25(41)42)26-36-24(18-40(26)19-47-15-16-49(6,7)8)21-10-9-20(35-28(44)46-5)17-23(21)37-27(43)31(32,33)34/h9-10,17-18,22H,11-16,19H2,1-8H3,(H,35,44)(H,37,43)(H,38,45)(H,41,42).

What are the key properties of 3-[[3-[4-[4-(methoxycarbonylamino)-2-[(2,2,2-trifluoroacetyl)amino]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-methylamino]propanoic acid?

3-[[3-[4-[4-(methoxycarbonylamino)-2-[(2,2,2-trifluoroacetyl)amino]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-methylamino]propanoic acid has a molecular weight of 716.83 g/mol, XLogP of 5.90, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[4-[4-(methoxycarbonylamino)-2-[(2,2,2-trifluoroacetyl)amino]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-methylamino]propanoic acid is sourced from PubChem (CID 87132675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).