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

C28H33FN4O6 — CID 57085329

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

methyl 2-ethoxy-2-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]acetate (PubChem CID 57085329) has the molecular formula C28H33FN4O6 and a molecular weight of 540.59 g/mol. Its IUPAC name is methyl 2-ethoxy-2-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-ethoxy-2-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]acetate
• PubChem CID: 57085329
• Molecular Formula: C28H33FN4O6
• Molecular Weight: 540.59 g/mol
• Exact Mass: 540.24
• IUPAC Name: methyl 2-ethoxy-2-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]acetate
• SMILES: CCOC(C(=O)OC)N(C(N)=NC(=O)OC(C)(C)C)c1cc(C(C)c2ccc(-c3ccccc3)c(F)c2)no1
• InChI: InChI=1S/C28H33FN4O6/c1-7-37-24(25(34)36-6)33(26(30)31-27(35)38-28(3,4)5)23-16-22(32-39-23)17(2)19-13-14-20(21(29)15-19)18-11-9-8-10-12-18/h8-17,24H,7H2,1-6H3,(H2,30,31,35)
• InChIKey: HZCDWRCGFWUDNF-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 129.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.59
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl 2-ethoxy-2-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]acetate (CID 57085329) is methyl 2-ethoxy-2-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]acetate.

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

The canonical SMILES for methyl 2-ethoxy-2-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]acetate is CCOC(C(=O)OC)N(C(N)=NC(=O)OC(C)(C)C)c1cc(C(C)c2ccc(-c3ccccc3)c(F)c2)no1.

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

The InChIKey is HZCDWRCGFWUDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN4O6/c1-7-37-24(25(34)36-6)33(26(30)31-27(35)38-28(3,4)5)23-16-22(32-39-23)17(2)19-13-14-20(21(29)15-19)18-11-9-8-10-12-18/h8-17,24H,7H2,1-6H3,(H2,30,31,35).

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

methyl 2-ethoxy-2-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]acetate has a molecular weight of 540.59 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-ethoxy-2-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]acetate is sourced from PubChem (CID 57085329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).