tert-butyl 2-ethyl-2-[[4-methyl-5-[6-[5-propan-2-yloxy-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxymethyl]butanoate

C33H51N5O5Si — CID 123934735

About tert-butyl 2-ethyl-2-[[4-methyl-5-[6-[5-propan-2-yloxy-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxymethyl]butanoate

tert-butyl 2-ethyl-2-[[4-methyl-5-[6-[5-propan-2-yloxy-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxymethyl]butanoate (PubChem CID 123934735) has the molecular formula C33H51N5O5Si and a molecular weight of 625.89 g/mol. Its IUPAC name is tert-butyl 2-ethyl-2-[[4-methyl-5-[6-[5-propan-2-yloxy-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxymethyl]butanoate.

Molecular Properties

• Compound Name: tert-butyl 2-ethyl-2-[[4-methyl-5-[6-[5-propan-2-yloxy-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxymethyl]butanoate
• PubChem CID: 123934735
• Molecular Formula: C33H51N5O5Si
• Molecular Weight: 625.89 g/mol
• Exact Mass: 625.37
• IUPAC Name: tert-butyl 2-ethyl-2-[[4-methyl-5-[6-[5-propan-2-yloxy-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxymethyl]butanoate
• SMILES: CCC(CC)(COc1cc(C)c(-c2ccc(-c3nc(OC(C)C)n(COCC[Si](C)(C)C)n3)nc2)cn1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C33H51N5O5Si/c1-12-33(13-2,30(39)43-32(6,7)8)21-41-28-18-24(5)26(20-35-28)25-14-15-27(34-19-25)29-36-31(42-23(3)4)38(37-29)22-40-16-17-44(9,10)11/h14-15,18-20,23H,12-13,16-17,21-22H2,1-11H3
• InChIKey: BQVKHRMSZVQRNE-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 110.48 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.89
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	0
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 tert-butyl 2-ethyl-2-[[4-methyl-5-[6-[5-propan-2-yloxy-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxymethyl]butanoate?

The IUPAC name of tert-butyl 2-ethyl-2-[[4-methyl-5-[6-[5-propan-2-yloxy-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxymethyl]butanoate (CID 123934735) is tert-butyl 2-ethyl-2-[[4-methyl-5-[6-[5-propan-2-yloxy-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxymethyl]butanoate.

What is the SMILES notation for tert-butyl 2-ethyl-2-[[4-methyl-5-[6-[5-propan-2-yloxy-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxymethyl]butanoate?

The canonical SMILES for tert-butyl 2-ethyl-2-[[4-methyl-5-[6-[5-propan-2-yloxy-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxymethyl]butanoate is CCC(CC)(COc1cc(C)c(-c2ccc(-c3nc(OC(C)C)n(COCC[Si](C)(C)C)n3)nc2)cn1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-ethyl-2-[[4-methyl-5-[6-[5-propan-2-yloxy-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxymethyl]butanoate?

The InChIKey is BQVKHRMSZVQRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H51N5O5Si/c1-12-33(13-2,30(39)43-32(6,7)8)21-41-28-18-24(5)26(20-35-28)25-14-15-27(34-19-25)29-36-31(42-23(3)4)38(37-29)22-40-16-17-44(9,10)11/h14-15,18-20,23H,12-13,16-17,21-22H2,1-11H3.

What are the key properties of tert-butyl 2-ethyl-2-[[4-methyl-5-[6-[5-propan-2-yloxy-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxymethyl]butanoate?

tert-butyl 2-ethyl-2-[[4-methyl-5-[6-[5-propan-2-yloxy-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxymethyl]butanoate has a molecular weight of 625.89 g/mol, XLogP of 7.34, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-ethyl-2-[[4-methyl-5-[6-[5-propan-2-yloxy-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxymethyl]butanoate is sourced from PubChem (CID 123934735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).