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

C27H40N4O6Si — CID 123307311

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

tert-butyl N-[4-[4-[2-formyl-4-(methoxycarbonylamino)phenyl]-5-(2-trimethylsilylethoxymethyl)-1H-imidazol-2-yl]butylidene]carbamate (PubChem CID 123307311) has the molecular formula C27H40N4O6Si and a molecular weight of 544.73 g/mol. Its IUPAC name is tert-butyl N-[4-[4-[2-formyl-4-(methoxycarbonylamino)phenyl]-5-(2-trimethylsilylethoxymethyl)-1H-imidazol-2-yl]butylidene]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[4-[2-formyl-4-(methoxycarbonylamino)phenyl]-5-(2-trimethylsilylethoxymethyl)-1H-imidazol-2-yl]butylidene]carbamate
• PubChem CID: 123307311
• Molecular Formula: C27H40N4O6Si
• Molecular Weight: 544.73 g/mol
• Exact Mass: 544.27
• IUPAC Name: tert-butyl N-[4-[4-[2-formyl-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(C=O)c1
• InChI: InChI=1S/C27H40N4O6Si/c1-27(2,3)37-25(33)28-13-9-8-10-23-30-22(18-36-14-15-38(5,6)7)24(31-23)21-12-11-20(16-19(21)17-32)29-26(34)35-4/h11-13,16-17H,8-10,14-15,18H2,1-7H3,(H,29,34)(H,30,31)
• InChIKey: YYZUIGDBMBPLQM-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 131.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.73
LogP ≤ 5	6.25
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': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[4-[4-[2-formyl-4-(methoxycarbonylamino)phenyl]-5-(2-trimethylsilylethoxymethyl)-1H-imidazol-2-yl]butylidene]carbamate (CID 123307311) is tert-butyl N-[4-[4-[2-formyl-4-(methoxycarbonylamino)phenyl]-5-(2-trimethylsilylethoxymethyl)-1H-imidazol-2-yl]butylidene]carbamate.

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

The canonical SMILES for tert-butyl N-[4-[4-[2-formyl-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(C=O)c1.

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

The InChIKey is YYZUIGDBMBPLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4O6Si/c1-27(2,3)37-25(33)28-13-9-8-10-23-30-22(18-36-14-15-38(5,6)7)24(31-23)21-12-11-20(16-19(21)17-32)29-26(34)35-4/h11-13,16-17H,8-10,14-15,18H2,1-7H3,(H,29,34)(H,30,31).

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

tert-butyl N-[4-[4-[2-formyl-4-(methoxycarbonylamino)phenyl]-5-(2-trimethylsilylethoxymethyl)-1H-imidazol-2-yl]butylidene]carbamate has a molecular weight of 544.73 g/mol, XLogP of 6.25, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[4-[2-formyl-4-(methoxycarbonylamino)phenyl]-5-(2-trimethylsilylethoxymethyl)-1H-imidazol-2-yl]butylidene]carbamate is sourced from PubChem (CID 123307311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).