ethyl 2-[4-[2-(but-3-enoylamino)-4-(methoxycarbonylamino)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pent-4-enoate

C28H40N4O6Si — CID 140936903

About ethyl 2-[4-[2-(but-3-enoylamino)-4-(methoxycarbonylamino)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pent-4-enoate

ethyl 2-[4-[2-(but-3-enoylamino)-4-(methoxycarbonylamino)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pent-4-enoate (PubChem CID 140936903) has the molecular formula C28H40N4O6Si and a molecular weight of 556.74 g/mol. Its IUPAC name is ethyl 2-[4-[2-(but-3-enoylamino)-4-(methoxycarbonylamino)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pent-4-enoate.

Molecular Properties

• Compound Name: ethyl 2-[4-[2-(but-3-enoylamino)-4-(methoxycarbonylamino)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pent-4-enoate
• PubChem CID: 140936903
• Molecular Formula: C28H40N4O6Si
• Molecular Weight: 556.74 g/mol
• Exact Mass: 556.27
• IUPAC Name: ethyl 2-[4-[2-(but-3-enoylamino)-4-(methoxycarbonylamino)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pent-4-enoate
• SMILES: C=CCC(=O)Nc1cc(NC(=O)OC)ccc1-c1cn(COCC[Si](C)(C)C)c(C(CC=C)C(=O)OCC)n1
• InChI: InChI=1S/C28H40N4O6Si/c1-8-11-22(27(34)38-10-3)26-31-24(18-32(26)19-37-15-16-39(5,6)7)21-14-13-20(29-28(35)36-4)17-23(21)30-25(33)12-9-2/h8-9,13-14,17-18,22H,1-2,10-12,15-16,19H2,3-7H3,(H,29,35)(H,30,33)
• InChIKey: KTBQNVCREZEFIF-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 120.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.74
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 ethyl 2-[4-[2-(but-3-enoylamino)-4-(methoxycarbonylamino)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pent-4-enoate?

The IUPAC name of ethyl 2-[4-[2-(but-3-enoylamino)-4-(methoxycarbonylamino)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pent-4-enoate (CID 140936903) is ethyl 2-[4-[2-(but-3-enoylamino)-4-(methoxycarbonylamino)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pent-4-enoate.

What is the SMILES notation for ethyl 2-[4-[2-(but-3-enoylamino)-4-(methoxycarbonylamino)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pent-4-enoate?

The canonical SMILES for ethyl 2-[4-[2-(but-3-enoylamino)-4-(methoxycarbonylamino)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pent-4-enoate is C=CCC(=O)Nc1cc(NC(=O)OC)ccc1-c1cn(COCC[Si](C)(C)C)c(C(CC=C)C(=O)OCC)n1.

What is the InChIKey of ethyl 2-[4-[2-(but-3-enoylamino)-4-(methoxycarbonylamino)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pent-4-enoate?

The InChIKey is KTBQNVCREZEFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O6Si/c1-8-11-22(27(34)38-10-3)26-31-24(18-32(26)19-37-15-16-39(5,6)7)21-14-13-20(29-28(35)36-4)17-23(21)30-25(33)12-9-2/h8-9,13-14,17-18,22H,1-2,10-12,15-16,19H2,3-7H3,(H,29,35)(H,30,33).

What are the key properties of ethyl 2-[4-[2-(but-3-enoylamino)-4-(methoxycarbonylamino)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pent-4-enoate?

ethyl 2-[4-[2-(but-3-enoylamino)-4-(methoxycarbonylamino)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pent-4-enoate has a molecular weight of 556.74 g/mol, XLogP of 5.78, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[2-(but-3-enoylamino)-4-(methoxycarbonylamino)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pent-4-enoate is sourced from PubChem (CID 140936903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).