tert-butyl N-[1-[4-[2-bromo-4-(methoxycarbonylamino)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]but-3-enyl]carbamate

C26H39BrN4O5Si — CID 77183760

About tert-butyl N-[1-[4-[2-bromo-4-(methoxycarbonylamino)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]but-3-enyl]carbamate

tert-butyl N-[1-[4-[2-bromo-4-(methoxycarbonylamino)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]but-3-enyl]carbamate (PubChem CID 77183760) has the molecular formula C26H39BrN4O5Si and a molecular weight of 595.61 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[2-bromo-4-(methoxycarbonylamino)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]but-3-enyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[4-[2-bromo-4-(methoxycarbonylamino)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]but-3-enyl]carbamate
• PubChem CID: 77183760
• Molecular Formula: C26H39BrN4O5Si
• Molecular Weight: 595.61 g/mol
• Exact Mass: 594.19
• IUPAC Name: tert-butyl N-[1-[4-[2-bromo-4-(methoxycarbonylamino)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]but-3-enyl]carbamate
• SMILES: C=CCC(NC(=O)OC(C)(C)C)c1nc(-c2ccc(NC(=O)OC)cc2Br)cn1COCC[Si](C)(C)C
• InChI: InChI=1S/C26H39BrN4O5Si/c1-9-10-21(30-25(33)36-26(2,3)4)23-29-22(16-31(23)17-35-13-14-37(6,7)8)19-12-11-18(15-20(19)27)28-24(32)34-5/h9,11-12,15-16,21H,1,10,13-14,17H2,2-8H3,(H,28,32)(H,30,33)
• InChIKey: PZSZQHVLJHIMCT-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 103.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.61
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-[1-[4-[2-bromo-4-(methoxycarbonylamino)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]but-3-enyl]carbamate?

The IUPAC name of tert-butyl N-[1-[4-[2-bromo-4-(methoxycarbonylamino)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]but-3-enyl]carbamate (CID 77183760) is tert-butyl N-[1-[4-[2-bromo-4-(methoxycarbonylamino)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]but-3-enyl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[4-[2-bromo-4-(methoxycarbonylamino)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]but-3-enyl]carbamate?

The canonical SMILES for tert-butyl N-[1-[4-[2-bromo-4-(methoxycarbonylamino)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]but-3-enyl]carbamate is C=CCC(NC(=O)OC(C)(C)C)c1nc(-c2ccc(NC(=O)OC)cc2Br)cn1COCC[Si](C)(C)C.

What is the InChIKey of tert-butyl N-[1-[4-[2-bromo-4-(methoxycarbonylamino)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]but-3-enyl]carbamate?

The InChIKey is PZSZQHVLJHIMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39BrN4O5Si/c1-9-10-21(30-25(33)36-26(2,3)4)23-29-22(16-31(23)17-35-13-14-37(6,7)8)19-12-11-18(15-20(19)27)28-24(32)34-5/h9,11-12,15-16,21H,1,10,13-14,17H2,2-8H3,(H,28,32)(H,30,33).

What are the key properties of tert-butyl N-[1-[4-[2-bromo-4-(methoxycarbonylamino)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]but-3-enyl]carbamate?

tert-butyl N-[1-[4-[2-bromo-4-(methoxycarbonylamino)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]but-3-enyl]carbamate has a molecular weight of 595.61 g/mol, XLogP of 6.95, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[4-[2-bromo-4-(methoxycarbonylamino)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]but-3-enyl]carbamate is sourced from PubChem (CID 77183760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).