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

IUPACmethyl 2-ethoxy-2-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]acetate
SMILESCCOC(C(=O)OC)N(C(N)=NC(=O)OC(C)(C)C)c1cc(C(C)c2ccc(-c3ccccc3)c(F)c2)no1
InChIInChI=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)
InChIKeyHZCDWRCGFWUDNF-UHFFFAOYSA-N
MW540.59 g/mol
LogP5.22
Rot. Bonds8

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 Namemethyl 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 CID57085329
Molecular FormulaC28H33FN4O6
Molecular Weight540.59 g/mol
Exact Mass540.24
IUPAC Namemethyl 2-ethoxy-2-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]acetate
SMILESCCOC(C(=O)OC)N(C(N)=NC(=O)OC(C)(C)C)c1cc(C(C)c2ccc(-c3ccccc3)c(F)c2)no1
InChIInChI=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)
InChIKeyHZCDWRCGFWUDNF-UHFFFAOYSA-N
XLogP5.22
TPSA129.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.59
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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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).