tert-butyl N-methyl-N-[1-[4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2-[[1-(2-trimethylsilylethoxymethyl)-4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]phenyl]piperidin-4-yl]carbamate

C45H75N9O6Si3 — CID 123724685

About tert-butyl N-methyl-N-[1-[4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2-[[1-(2-trimethylsilylethoxymethyl)-4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]phenyl]piperidin-4-yl]carbamate

tert-butyl N-methyl-N-[1-[4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2-[[1-(2-trimethylsilylethoxymethyl)-4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]phenyl]piperidin-4-yl]carbamate (PubChem CID 123724685) has the molecular formula C45H75N9O6Si3 and a molecular weight of 922.41 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[1-[4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2-[[1-(2-trimethylsilylethoxymethyl)-4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]phenyl]piperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-methyl-N-[1-[4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2-[[1-(2-trimethylsilylethoxymethyl)-4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]phenyl]piperidin-4-yl]carbamate
• PubChem CID: 123724685
• Molecular Formula: C45H75N9O6Si3
• Molecular Weight: 922.41 g/mol
• Exact Mass: 921.51
• IUPAC Name: tert-butyl N-methyl-N-[1-[4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2-[[1-(2-trimethylsilylethoxymethyl)-4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]phenyl]piperidin-4-yl]carbamate
• SMILES: CN(C(=O)OC(C)(C)C)C1CCN(c2ccc(-c3cnn(COCC[Si](C)(C)C)c3)cc2NC(=O)c2nc(-c3cnn(COCC[Si](C)(C)C)c3)cn2COCC[Si](C)(C)C)CC1
• InChI: InChI=1S/C45H75N9O6Si3/c1-45(2,3)60-44(56)50(4)38-16-18-51(19-17-38)41-15-14-35(36-27-46-53(29-36)33-58-21-24-62(8,9)10)26-39(41)49-43(55)42-48-40(31-52(42)32-57-20-23-61(5,6)7)37-28-47-54(30-37)34-59-22-25-63(11,12)13/h14-15,26-31,38H,16-25,32-34H2,1-13H3,(H,49,55)
• InChIKey: IXTOBGITNZKACZ-UHFFFAOYSA-N
• XLogP: 9.64
• TPSA: 143.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	922.41
LogP ≤ 5	9.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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 N-methyl-N-[1-[4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2-[[1-(2-trimethylsilylethoxymethyl)-4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]phenyl]piperidin-4-yl]carbamate?

The IUPAC name of tert-butyl N-methyl-N-[1-[4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2-[[1-(2-trimethylsilylethoxymethyl)-4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]phenyl]piperidin-4-yl]carbamate (CID 123724685) is tert-butyl N-methyl-N-[1-[4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2-[[1-(2-trimethylsilylethoxymethyl)-4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]phenyl]piperidin-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-methyl-N-[1-[4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2-[[1-(2-trimethylsilylethoxymethyl)-4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]phenyl]piperidin-4-yl]carbamate?

The canonical SMILES for tert-butyl N-methyl-N-[1-[4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2-[[1-(2-trimethylsilylethoxymethyl)-4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]phenyl]piperidin-4-yl]carbamate is CN(C(=O)OC(C)(C)C)C1CCN(c2ccc(-c3cnn(COCC[Si](C)(C)C)c3)cc2NC(=O)c2nc(-c3cnn(COCC[Si](C)(C)C)c3)cn2COCC[Si](C)(C)C)CC1.

What is the InChIKey of tert-butyl N-methyl-N-[1-[4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2-[[1-(2-trimethylsilylethoxymethyl)-4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]phenyl]piperidin-4-yl]carbamate?

The InChIKey is IXTOBGITNZKACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H75N9O6Si3/c1-45(2,3)60-44(56)50(4)38-16-18-51(19-17-38)41-15-14-35(36-27-46-53(29-36)33-58-21-24-62(8,9)10)26-39(41)49-43(55)42-48-40(31-52(42)32-57-20-23-61(5,6)7)37-28-47-54(30-37)34-59-22-25-63(11,12)13/h14-15,26-31,38H,16-25,32-34H2,1-13H3,(H,49,55).

What are the key properties of tert-butyl N-methyl-N-[1-[4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2-[[1-(2-trimethylsilylethoxymethyl)-4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]phenyl]piperidin-4-yl]carbamate?

tert-butyl N-methyl-N-[1-[4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2-[[1-(2-trimethylsilylethoxymethyl)-4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]phenyl]piperidin-4-yl]carbamate has a molecular weight of 922.41 g/mol, XLogP of 9.64, 21 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-methyl-N-[1-[4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2-[[1-(2-trimethylsilylethoxymethyl)-4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]phenyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 123724685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).