benzyl 3-[(2R)-2-[(1R)-1-acetyloxy-2-[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]-2-oxoethyl]-3-oxomorpholin-4-yl]benzoate;3-[(2R)-2-[(1R)-2-(4-carbamimidoyl-3-fluoroanilino)-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoic acid

C50H44F2N8O15 — CID 158998562

About benzyl 3-[(2R)-2-[(1R)-1-acetyloxy-2-[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]-2-oxoethyl]-3-oxomorpholin-4-yl]benzoate;3-[(2R)-2-[(1R)-2-(4-carbamimidoyl-3-fluoroanilino)-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoic acid

benzyl 3-[(2R)-2-[(1R)-1-acetyloxy-2-[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]-2-oxoethyl]-3-oxomorpholin-4-yl]benzoate;3-[(2R)-2-[(1R)-2-(4-carbamimidoyl-3-fluoroanilino)-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoic acid (PubChem CID 158998562) has the molecular formula C50H44F2N8O15 and a molecular weight of 1034.94 g/mol. Its IUPAC name is benzyl 3-[(2R)-2-[(1R)-1-acetyloxy-2-[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]-2-oxoethyl]-3-oxomorpholin-4-yl]benzoate;3-[(2R)-2-[(1R)-2-(4-carbamimidoyl-3-fluoroanilino)-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoic acid.

Molecular Properties

• Compound Name: benzyl 3-[(2R)-2-[(1R)-1-acetyloxy-2-[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]-2-oxoethyl]-3-oxomorpholin-4-yl]benzoate;3-[(2R)-2-[(1R)-2-(4-carbamimidoyl-3-fluoroanilino)-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoic acid
• PubChem CID: 158998562
• Molecular Formula: C50H44F2N8O15
• Molecular Weight: 1034.94 g/mol
• Exact Mass: 1034.29
• IUPAC Name: benzyl 3-[(2R)-2-[(1R)-1-acetyloxy-2-[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]-2-oxoethyl]-3-oxomorpholin-4-yl]benzoate;3-[(2R)-2-[(1R)-2-(4-carbamimidoyl-3-fluoroanilino)-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoic acid
• SMILES: CC(=O)O[C@@H](C(=O)Nc1ccc(-c2noc(=O)[nH]2)c(F)c1)[C@H]1OCCN(c2cccc(C(=O)OCc3ccccc3)c2)C1=O.[H]/N=C(\N)c1ccc(NC(=O)[C@H](O)[C@H]2OCCN(c3cccc(C(=O)O)c3)C2=O)cc1F
• InChI: InChI=1S/C30H25FN4O9.C20H19FN4O6/c1-17(36)43-24(27(37)32-20-10-11-22(23(31)15-20)26-33-30(40)44-34-26)25-28(38)35(12-13-41-25)21-9-5-8-19(14-21)29(39)42-16-18-6-3-2-4-7-18;21-14-9-11(4-5-13(14)17(22)23)24-18(27)15(26)16-19(28)25(6-7-31-16)12-3-1-2-10(8-12)20(29)30/h2-11,14-15,24-25H,12-13,16H2,1H3,(H,32,37)(H,33,34,40);1-5,8-9,15-16,26H,6-7H2,(H3,22,23)(H,24,27)(H,29,30)/t24-,25-;15-,16-/m11/s1
• InChIKey: JRAZPMHHMMPSKT-UNGDIBLJSA-N
• XLogP: 3.37
• TPSA: 336.17 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1034.94
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

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 benzyl 3-[(2R)-2-[(1R)-1-acetyloxy-2-[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]-2-oxoethyl]-3-oxomorpholin-4-yl]benzoate;3-[(2R)-2-[(1R)-2-(4-carbamimidoyl-3-fluoroanilino)-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoic acid?

The IUPAC name of benzyl 3-[(2R)-2-[(1R)-1-acetyloxy-2-[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]-2-oxoethyl]-3-oxomorpholin-4-yl]benzoate;3-[(2R)-2-[(1R)-2-(4-carbamimidoyl-3-fluoroanilino)-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoic acid (CID 158998562) is benzyl 3-[(2R)-2-[(1R)-1-acetyloxy-2-[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]-2-oxoethyl]-3-oxomorpholin-4-yl]benzoate;3-[(2R)-2-[(1R)-2-(4-carbamimidoyl-3-fluoroanilino)-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoic acid.

What is the SMILES notation for benzyl 3-[(2R)-2-[(1R)-1-acetyloxy-2-[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]-2-oxoethyl]-3-oxomorpholin-4-yl]benzoate;3-[(2R)-2-[(1R)-2-(4-carbamimidoyl-3-fluoroanilino)-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoic acid?

The canonical SMILES for benzyl 3-[(2R)-2-[(1R)-1-acetyloxy-2-[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]-2-oxoethyl]-3-oxomorpholin-4-yl]benzoate;3-[(2R)-2-[(1R)-2-(4-carbamimidoyl-3-fluoroanilino)-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoic acid is CC(=O)O[C@@H](C(=O)Nc1ccc(-c2noc(=O)[nH]2)c(F)c1)[C@H]1OCCN(c2cccc(C(=O)OCc3ccccc3)c2)C1=O.[H]/N=C(\N)c1ccc(NC(=O)[C@H](O)[C@H]2OCCN(c3cccc(C(=O)O)c3)C2=O)cc1F.

What is the InChIKey of benzyl 3-[(2R)-2-[(1R)-1-acetyloxy-2-[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]-2-oxoethyl]-3-oxomorpholin-4-yl]benzoate;3-[(2R)-2-[(1R)-2-(4-carbamimidoyl-3-fluoroanilino)-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoic acid?

The InChIKey is JRAZPMHHMMPSKT-UNGDIBLJSA-N. The full InChI is InChI=1S/C30H25FN4O9.C20H19FN4O6/c1-17(36)43-24(27(37)32-20-10-11-22(23(31)15-20)26-33-30(40)44-34-26)25-28(38)35(12-13-41-25)21-9-5-8-19(14-21)29(39)42-16-18-6-3-2-4-7-18;21-14-9-11(4-5-13(14)17(22)23)24-18(27)15(26)16-19(28)25(6-7-31-16)12-3-1-2-10(8-12)20(29)30/h2-11,14-15,24-25H,12-13,16H2,1H3,(H,32,37)(H,33,34,40);1-5,8-9,15-16,26H,6-7H2,(H3,22,23)(H,24,27)(H,29,30)/t24-,25-;15-,16-/m11/s1.

What are the key properties of benzyl 3-[(2R)-2-[(1R)-1-acetyloxy-2-[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]-2-oxoethyl]-3-oxomorpholin-4-yl]benzoate;3-[(2R)-2-[(1R)-2-(4-carbamimidoyl-3-fluoroanilino)-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoic acid?

benzyl 3-[(2R)-2-[(1R)-1-acetyloxy-2-[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]-2-oxoethyl]-3-oxomorpholin-4-yl]benzoate;3-[(2R)-2-[(1R)-2-(4-carbamimidoyl-3-fluoroanilino)-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoic acid has a molecular weight of 1034.94 g/mol, XLogP of 3.37, 15 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[(2R)-2-[(1R)-1-acetyloxy-2-[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]-2-oxoethyl]-3-oxomorpholin-4-yl]benzoate;3-[(2R)-2-[(1R)-2-(4-carbamimidoyl-3-fluoroanilino)-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoic acid is sourced from PubChem (CID 158998562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).