6-[4-[4-(methoxycarbonylamino)-2-[(2,2,2-trifluoroacetyl)amino]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

C31H46F3N5O8Si — CID 90201112

About 6-[4-[4-(methoxycarbonylamino)-2-[(2,2,2-trifluoroacetyl)amino]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

6-[4-[4-(methoxycarbonylamino)-2-[(2,2,2-trifluoroacetyl)amino]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (PubChem CID 90201112) has the molecular formula C31H46F3N5O8Si and a molecular weight of 701.82 g/mol. Its IUPAC name is 6-[4-[4-(methoxycarbonylamino)-2-[(2,2,2-trifluoroacetyl)amino]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

Molecular Properties

• Compound Name: 6-[4-[4-(methoxycarbonylamino)-2-[(2,2,2-trifluoroacetyl)amino]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
• PubChem CID: 90201112
• Molecular Formula: C31H46F3N5O8Si
• Molecular Weight: 701.82 g/mol
• Exact Mass: 701.31
• IUPAC Name: 6-[4-[4-(methoxycarbonylamino)-2-[(2,2,2-trifluoroacetyl)amino]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
• SMILES: COC(=O)Nc1ccc(-c2cn(COCC[Si](C)(C)C)c(C(CCCC(C)C(=O)O)NC(=O)OC(C)(C)C)n2)c(NC(=O)C(F)(F)F)c1
• InChI: InChI=1S/C31H46F3N5O8Si/c1-19(26(40)41)10-9-11-22(38-29(44)47-30(2,3)4)25-36-24(17-39(25)18-46-14-15-48(6,7)8)21-13-12-20(35-28(43)45-5)16-23(21)37-27(42)31(32,33)34/h12-13,16-17,19,22H,9-11,14-15,18H2,1-8H3,(H,35,43)(H,37,42)(H,38,44)(H,40,41)
• InChIKey: QPCZIIGFPNRJJJ-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 170.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.82
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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 6-[4-[4-(methoxycarbonylamino)-2-[(2,2,2-trifluoroacetyl)amino]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

The IUPAC name of 6-[4-[4-(methoxycarbonylamino)-2-[(2,2,2-trifluoroacetyl)amino]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (CID 90201112) is 6-[4-[4-(methoxycarbonylamino)-2-[(2,2,2-trifluoroacetyl)amino]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

What is the SMILES notation for 6-[4-[4-(methoxycarbonylamino)-2-[(2,2,2-trifluoroacetyl)amino]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

The canonical SMILES for 6-[4-[4-(methoxycarbonylamino)-2-[(2,2,2-trifluoroacetyl)amino]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is COC(=O)Nc1ccc(-c2cn(COCC[Si](C)(C)C)c(C(CCCC(C)C(=O)O)NC(=O)OC(C)(C)C)n2)c(NC(=O)C(F)(F)F)c1.

What is the InChIKey of 6-[4-[4-(methoxycarbonylamino)-2-[(2,2,2-trifluoroacetyl)amino]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

The InChIKey is QPCZIIGFPNRJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46F3N5O8Si/c1-19(26(40)41)10-9-11-22(38-29(44)47-30(2,3)4)25-36-24(17-39(25)18-46-14-15-48(6,7)8)21-13-12-20(35-28(43)45-5)16-23(21)37-27(42)31(32,33)34/h12-13,16-17,19,22H,9-11,14-15,18H2,1-8H3,(H,35,43)(H,37,42)(H,38,44)(H,40,41).

What are the key properties of 6-[4-[4-(methoxycarbonylamino)-2-[(2,2,2-trifluoroacetyl)amino]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

6-[4-[4-(methoxycarbonylamino)-2-[(2,2,2-trifluoroacetyl)amino]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid has a molecular weight of 701.82 g/mol, XLogP of 7.00, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[4-(methoxycarbonylamino)-2-[(2,2,2-trifluoroacetyl)amino]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is sourced from PubChem (CID 90201112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).