tert-butyl N-[(Z,1S)-5-methyl-1-[4-[2-(methylamino)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxohept-3-enyl]carbamate

C29H46N4O4Si — CID 88588156

About tert-butyl N-[(Z,1S)-5-methyl-1-[4-[2-(methylamino)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxohept-3-enyl]carbamate

tert-butyl N-[(Z,1S)-5-methyl-1-[4-[2-(methylamino)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxohept-3-enyl]carbamate (PubChem CID 88588156) has the molecular formula C29H46N4O4Si and a molecular weight of 542.80 g/mol. Its IUPAC name is tert-butyl N-[(Z,1S)-5-methyl-1-[4-[2-(methylamino)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxohept-3-enyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(Z,1S)-5-methyl-1-[4-[2-(methylamino)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxohept-3-enyl]carbamate
• PubChem CID: 88588156
• Molecular Formula: C29H46N4O4Si
• Molecular Weight: 542.80 g/mol
• Exact Mass: 542.33
• IUPAC Name: tert-butyl N-[(Z,1S)-5-methyl-1-[4-[2-(methylamino)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxohept-3-enyl]carbamate
• SMILES: CNc1ccccc1-c1cn(COCC[Si](C)(C)C)c([C@H](C/C=C\C(C)CC=O)NC(=O)OC(C)(C)C)n1
• InChI: InChI=1S/C29H46N4O4Si/c1-22(16-17-34)12-11-15-25(32-28(35)37-29(2,3)4)27-31-26(23-13-9-10-14-24(23)30-5)20-33(27)21-36-18-19-38(6,7)8/h9-14,17,20,22,25,30H,15-16,18-19,21H2,1-8H3,(H,32,35)/b12-11-/t22?,25-/m0/s1
• InChIKey: KMNFLELZZLFRBW-AZJUIPGKSA-N
• XLogP: 6.64
• TPSA: 94.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.80
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(Z,1S)-5-methyl-1-[4-[2-(methylamino)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxohept-3-enyl]carbamate?

The IUPAC name of tert-butyl N-[(Z,1S)-5-methyl-1-[4-[2-(methylamino)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxohept-3-enyl]carbamate (CID 88588156) is tert-butyl N-[(Z,1S)-5-methyl-1-[4-[2-(methylamino)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxohept-3-enyl]carbamate.

What is the SMILES notation for tert-butyl N-[(Z,1S)-5-methyl-1-[4-[2-(methylamino)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxohept-3-enyl]carbamate?

The canonical SMILES for tert-butyl N-[(Z,1S)-5-methyl-1-[4-[2-(methylamino)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxohept-3-enyl]carbamate is CNc1ccccc1-c1cn(COCC[Si](C)(C)C)c([C@H](C/C=C\C(C)CC=O)NC(=O)OC(C)(C)C)n1.

What is the InChIKey of tert-butyl N-[(Z,1S)-5-methyl-1-[4-[2-(methylamino)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxohept-3-enyl]carbamate?

The InChIKey is KMNFLELZZLFRBW-AZJUIPGKSA-N. The full InChI is InChI=1S/C29H46N4O4Si/c1-22(16-17-34)12-11-15-25(32-28(35)37-29(2,3)4)27-31-26(23-13-9-10-14-24(23)30-5)20-33(27)21-36-18-19-38(6,7)8/h9-14,17,20,22,25,30H,15-16,18-19,21H2,1-8H3,(H,32,35)/b12-11-/t22?,25-/m0/s1.

What are the key properties of tert-butyl N-[(Z,1S)-5-methyl-1-[4-[2-(methylamino)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxohept-3-enyl]carbamate?

tert-butyl N-[(Z,1S)-5-methyl-1-[4-[2-(methylamino)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxohept-3-enyl]carbamate has a molecular weight of 542.80 g/mol, XLogP of 6.64, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(Z,1S)-5-methyl-1-[4-[2-(methylamino)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxohept-3-enyl]carbamate is sourced from PubChem (CID 88588156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).