tert-butyl N-[4-[4-[2-bromo-4-(methoxycarbonylamino)phenyl]-5-(2-trimethylsilylethoxymethyl)-1H-imidazol-2-yl]butylidene]carbamate

C26H39BrN4O5Si — CID 123906782

About tert-butyl N-[4-[4-[2-bromo-4-(methoxycarbonylamino)phenyl]-5-(2-trimethylsilylethoxymethyl)-1H-imidazol-2-yl]butylidene]carbamate

tert-butyl N-[4-[4-[2-bromo-4-(methoxycarbonylamino)phenyl]-5-(2-trimethylsilylethoxymethyl)-1H-imidazol-2-yl]butylidene]carbamate (PubChem CID 123906782) has the molecular formula C26H39BrN4O5Si and a molecular weight of 595.61 g/mol. Its IUPAC name is tert-butyl N-[4-[4-[2-bromo-4-(methoxycarbonylamino)phenyl]-5-(2-trimethylsilylethoxymethyl)-1H-imidazol-2-yl]butylidene]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[4-[2-bromo-4-(methoxycarbonylamino)phenyl]-5-(2-trimethylsilylethoxymethyl)-1H-imidazol-2-yl]butylidene]carbamate
• PubChem CID: 123906782
• Molecular Formula: C26H39BrN4O5Si
• Molecular Weight: 595.61 g/mol
• Exact Mass: 594.19
• IUPAC Name: tert-butyl N-[4-[4-[2-bromo-4-(methoxycarbonylamino)phenyl]-5-(2-trimethylsilylethoxymethyl)-1H-imidazol-2-yl]butylidene]carbamate
• SMILES: COC(=O)Nc1ccc(-c2nc(CCCC=NC(=O)OC(C)(C)C)[nH]c2COCC[Si](C)(C)C)c(Br)c1
• InChI: InChI=1S/C26H39BrN4O5Si/c1-26(2,3)36-24(32)28-13-9-8-10-22-30-21(17-35-14-15-37(5,6)7)23(31-22)19-12-11-18(16-20(19)27)29-25(33)34-4/h11-13,16H,8-10,14-15,17H2,1-7H3,(H,29,33)(H,30,31)
• InChIKey: BXPWNUIOOHSTDR-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 114.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.61
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-[2-bromo-4-(methoxycarbonylamino)phenyl]-5-(2-trimethylsilylethoxymethyl)-1H-imidazol-2-yl]butylidene]carbamate?

The IUPAC name of tert-butyl N-[4-[4-[2-bromo-4-(methoxycarbonylamino)phenyl]-5-(2-trimethylsilylethoxymethyl)-1H-imidazol-2-yl]butylidene]carbamate (CID 123906782) is tert-butyl N-[4-[4-[2-bromo-4-(methoxycarbonylamino)phenyl]-5-(2-trimethylsilylethoxymethyl)-1H-imidazol-2-yl]butylidene]carbamate.

What is the SMILES notation for tert-butyl N-[4-[4-[2-bromo-4-(methoxycarbonylamino)phenyl]-5-(2-trimethylsilylethoxymethyl)-1H-imidazol-2-yl]butylidene]carbamate?

The canonical SMILES for tert-butyl N-[4-[4-[2-bromo-4-(methoxycarbonylamino)phenyl]-5-(2-trimethylsilylethoxymethyl)-1H-imidazol-2-yl]butylidene]carbamate is COC(=O)Nc1ccc(-c2nc(CCCC=NC(=O)OC(C)(C)C)[nH]c2COCC[Si](C)(C)C)c(Br)c1.

What is the InChIKey of tert-butyl N-[4-[4-[2-bromo-4-(methoxycarbonylamino)phenyl]-5-(2-trimethylsilylethoxymethyl)-1H-imidazol-2-yl]butylidene]carbamate?

The InChIKey is BXPWNUIOOHSTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39BrN4O5Si/c1-26(2,3)36-24(32)28-13-9-8-10-22-30-21(17-35-14-15-37(5,6)7)23(31-22)19-12-11-18(16-20(19)27)29-25(33)34-4/h11-13,16H,8-10,14-15,17H2,1-7H3,(H,29,33)(H,30,31).

What are the key properties of tert-butyl N-[4-[4-[2-bromo-4-(methoxycarbonylamino)phenyl]-5-(2-trimethylsilylethoxymethyl)-1H-imidazol-2-yl]butylidene]carbamate?

tert-butyl N-[4-[4-[2-bromo-4-(methoxycarbonylamino)phenyl]-5-(2-trimethylsilylethoxymethyl)-1H-imidazol-2-yl]butylidene]carbamate has a molecular weight of 595.61 g/mol, XLogP of 7.20, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[4-[2-bromo-4-(methoxycarbonylamino)phenyl]-5-(2-trimethylsilylethoxymethyl)-1H-imidazol-2-yl]butylidene]carbamate is sourced from PubChem (CID 123906782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).