tert-butyl 4-(2-fluorophenyl)-2-[(E,1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(1,2-oxazol-3-yl)-7-oxohept-3-enyl]imidazole-1-carboxylate

C29H35FN4O6 — CID 146317302

About tert-butyl 4-(2-fluorophenyl)-2-[(E,1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(1,2-oxazol-3-yl)-7-oxohept-3-enyl]imidazole-1-carboxylate

tert-butyl 4-(2-fluorophenyl)-2-[(E,1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(1,2-oxazol-3-yl)-7-oxohept-3-enyl]imidazole-1-carboxylate (PubChem CID 146317302) has the molecular formula C29H35FN4O6 and a molecular weight of 554.62 g/mol. Its IUPAC name is tert-butyl 4-(2-fluorophenyl)-2-[(E,1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(1,2-oxazol-3-yl)-7-oxohept-3-enyl]imidazole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-(2-fluorophenyl)-2-[(E,1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(1,2-oxazol-3-yl)-7-oxohept-3-enyl]imidazole-1-carboxylate
• PubChem CID: 146317302
• Molecular Formula: C29H35FN4O6
• Molecular Weight: 554.62 g/mol
• Exact Mass: 554.25
• IUPAC Name: tert-butyl 4-(2-fluorophenyl)-2-[(E,1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(1,2-oxazol-3-yl)-7-oxohept-3-enyl]imidazole-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N[C@@H](C/C=C/CCC(=O)c1ccon1)c1nc(-c2ccccc2F)cn1C(=O)OC(C)(C)C
• InChI: InChI=1S/C29H35FN4O6/c1-28(2,3)39-26(36)32-22(14-8-7-9-15-24(35)21-16-17-38-33-21)25-31-23(19-12-10-11-13-20(19)30)18-34(25)27(37)40-29(4,5)6/h7-8,10-13,16-18,22H,9,14-15H2,1-6H3,(H,32,36)/b8-7+/t22-/m0/s1
• InChIKey: SMKYYWPDXVERKK-DORXLWPQSA-N
• XLogP: 6.64
• TPSA: 125.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.62
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-fluorophenyl)-2-[(E,1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(1,2-oxazol-3-yl)-7-oxohept-3-enyl]imidazole-1-carboxylate?

The IUPAC name of tert-butyl 4-(2-fluorophenyl)-2-[(E,1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(1,2-oxazol-3-yl)-7-oxohept-3-enyl]imidazole-1-carboxylate (CID 146317302) is tert-butyl 4-(2-fluorophenyl)-2-[(E,1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(1,2-oxazol-3-yl)-7-oxohept-3-enyl]imidazole-1-carboxylate.

What is the SMILES notation for tert-butyl 4-(2-fluorophenyl)-2-[(E,1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(1,2-oxazol-3-yl)-7-oxohept-3-enyl]imidazole-1-carboxylate?

The canonical SMILES for tert-butyl 4-(2-fluorophenyl)-2-[(E,1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(1,2-oxazol-3-yl)-7-oxohept-3-enyl]imidazole-1-carboxylate is CC(C)(C)OC(=O)N[C@@H](C/C=C/CCC(=O)c1ccon1)c1nc(-c2ccccc2F)cn1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 4-(2-fluorophenyl)-2-[(E,1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(1,2-oxazol-3-yl)-7-oxohept-3-enyl]imidazole-1-carboxylate?

The InChIKey is SMKYYWPDXVERKK-DORXLWPQSA-N. The full InChI is InChI=1S/C29H35FN4O6/c1-28(2,3)39-26(36)32-22(14-8-7-9-15-24(35)21-16-17-38-33-21)25-31-23(19-12-10-11-13-20(19)30)18-34(25)27(37)40-29(4,5)6/h7-8,10-13,16-18,22H,9,14-15H2,1-6H3,(H,32,36)/b8-7+/t22-/m0/s1.

What are the key properties of tert-butyl 4-(2-fluorophenyl)-2-[(E,1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(1,2-oxazol-3-yl)-7-oxohept-3-enyl]imidazole-1-carboxylate?

tert-butyl 4-(2-fluorophenyl)-2-[(E,1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(1,2-oxazol-3-yl)-7-oxohept-3-enyl]imidazole-1-carboxylate has a molecular weight of 554.62 g/mol, XLogP of 6.64, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(2-fluorophenyl)-2-[(E,1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(1,2-oxazol-3-yl)-7-oxohept-3-enyl]imidazole-1-carboxylate is sourced from PubChem (CID 146317302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).