methyl 2-[4-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-2-(trifluoromethyl)phenyl]acetate

C31H44ClF3N2O5Si — CID 70170840

About methyl 2-[4-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-2-(trifluoromethyl)phenyl]acetate

methyl 2-[4-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-2-(trifluoromethyl)phenyl]acetate (PubChem CID 70170840) has the molecular formula C31H44ClF3N2O5Si and a molecular weight of 645.24 g/mol. Its IUPAC name is methyl 2-[4-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-2-(trifluoromethyl)phenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-2-(trifluoromethyl)phenyl]acetate
• PubChem CID: 70170840
• Molecular Formula: C31H44ClF3N2O5Si
• Molecular Weight: 645.24 g/mol
• Exact Mass: 644.27
• IUPAC Name: methyl 2-[4-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-2-(trifluoromethyl)phenyl]acetate
• SMILES: COC(=O)Cc1ccc(NCCN(CC(O[Si](C)(C)C(C)(C)C)c2cccc(Cl)c2)C(=O)OC(C)(C)C)cc1C(F)(F)F
• InChI: InChI=1S/C31H44ClF3N2O5Si/c1-29(2,3)41-28(39)37(20-26(22-11-10-12-23(32)17-22)42-43(8,9)30(4,5)6)16-15-36-24-14-13-21(18-27(38)40-7)25(19-24)31(33,34)35/h10-14,17,19,26,36H,15-16,18,20H2,1-9H3
• InChIKey: CIBDTAPKKSSHJE-UHFFFAOYSA-N
• XLogP: 8.49
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.24
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-2-(trifluoromethyl)phenyl]acetate?

The IUPAC name of methyl 2-[4-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-2-(trifluoromethyl)phenyl]acetate (CID 70170840) is methyl 2-[4-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-2-(trifluoromethyl)phenyl]acetate.

What is the SMILES notation for methyl 2-[4-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-2-(trifluoromethyl)phenyl]acetate?

The canonical SMILES for methyl 2-[4-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-2-(trifluoromethyl)phenyl]acetate is COC(=O)Cc1ccc(NCCN(CC(O[Si](C)(C)C(C)(C)C)c2cccc(Cl)c2)C(=O)OC(C)(C)C)cc1C(F)(F)F.

What is the InChIKey of methyl 2-[4-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-2-(trifluoromethyl)phenyl]acetate?

The InChIKey is CIBDTAPKKSSHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44ClF3N2O5Si/c1-29(2,3)41-28(39)37(20-26(22-11-10-12-23(32)17-22)42-43(8,9)30(4,5)6)16-15-36-24-14-13-21(18-27(38)40-7)25(19-24)31(33,34)35/h10-14,17,19,26,36H,15-16,18,20H2,1-9H3.

What are the key properties of methyl 2-[4-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-2-(trifluoromethyl)phenyl]acetate?

methyl 2-[4-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-2-(trifluoromethyl)phenyl]acetate has a molecular weight of 645.24 g/mol, XLogP of 8.49, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-2-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 70170840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).