tert-butyl 2-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]methyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]acetate

C30H37FN4O5 — CID 57216869

About tert-butyl 2-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]methyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]acetate

tert-butyl 2-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]methyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]acetate (PubChem CID 57216869) has the molecular formula C30H37FN4O5 and a molecular weight of 552.65 g/mol. Its IUPAC name is tert-butyl 2-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]methyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]methyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]acetate
• PubChem CID: 57216869
• Molecular Formula: C30H37FN4O5
• Molecular Weight: 552.65 g/mol
• Exact Mass: 552.27
• IUPAC Name: tert-butyl 2-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]methyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]acetate
• SMILES: CC(c1ccc(-c2ccccc2)c(F)c1)c1cc(CN(CC(=O)OC(C)(C)C)C(N)=NC(=O)OC(C)(C)C)on1
• InChI: InChI=1S/C30H37FN4O5/c1-19(21-13-14-23(24(31)15-21)20-11-9-8-10-12-20)25-16-22(40-34-25)17-35(18-26(36)38-29(2,3)4)27(32)33-28(37)39-30(5,6)7/h8-16,19H,17-18H2,1-7H3,(H2,32,33,37)
• InChIKey: PWZYANUYOXTAMD-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 120.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.65
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]methyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]acetate?

The IUPAC name of tert-butyl 2-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]methyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]acetate (CID 57216869) is tert-butyl 2-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]methyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]acetate.

What is the SMILES notation for tert-butyl 2-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]methyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]acetate?

The canonical SMILES for tert-butyl 2-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]methyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]acetate is CC(c1ccc(-c2ccccc2)c(F)c1)c1cc(CN(CC(=O)OC(C)(C)C)C(N)=NC(=O)OC(C)(C)C)on1.

What is the InChIKey of tert-butyl 2-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]methyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]acetate?

The InChIKey is PWZYANUYOXTAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37FN4O5/c1-19(21-13-14-23(24(31)15-21)20-11-9-8-10-12-20)25-16-22(40-34-25)17-35(18-26(36)38-29(2,3)4)27(32)33-28(37)39-30(5,6)7/h8-16,19H,17-18H2,1-7H3,(H2,32,33,37).

What are the key properties of tert-butyl 2-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]methyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]acetate?

tert-butyl 2-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]methyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]acetate has a molecular weight of 552.65 g/mol, XLogP of 6.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]methyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]acetate is sourced from PubChem (CID 57216869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).