2-[5-[[3-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]phenyl]-methylcarbamoyl]furan-2-yl]-N-hydroxy-5-methylbenzeneamine oxide

C29H35FN4O6 — CID 58866464

About 2-[5-[[3-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]phenyl]-methylcarbamoyl]furan-2-yl]-N-hydroxy-5-methylbenzeneamine oxide

2-[5-[[3-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]phenyl]-methylcarbamoyl]furan-2-yl]-N-hydroxy-5-methylbenzeneamine oxide (PubChem CID 58866464) has the molecular formula C29H35FN4O6 and a molecular weight of 554.62 g/mol. Its IUPAC name is 2-[5-[[3-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]phenyl]-methylcarbamoyl]furan-2-yl]-N-hydroxy-5-methylbenzeneamine oxide.

Molecular Properties

• Compound Name: 2-[5-[[3-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]phenyl]-methylcarbamoyl]furan-2-yl]-N-hydroxy-5-methylbenzeneamine oxide
• PubChem CID: 58866464
• Molecular Formula: C29H35FN4O6
• Molecular Weight: 554.62 g/mol
• Exact Mass: 554.25
• IUPAC Name: 2-[5-[[3-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]phenyl]-methylcarbamoyl]furan-2-yl]-N-hydroxy-5-methylbenzeneamine oxide
• SMILES: Cc1ccc(-c2ccc(C(=O)N(C)c3ccc(N4CCC(N(C)C(=O)OC(C)(C)C)C4)c(F)c3)o2)c([NH+]([O-])O)c1
• InChI: InChI=1S/C29H35FN4O6/c1-18-7-9-21(24(15-18)34(37)38)25-11-12-26(39-25)27(35)31(5)19-8-10-23(22(30)16-19)33-14-13-20(17-33)32(6)28(36)40-29(2,3)4/h7-12,15-16,20,34,37H,13-14,17H2,1-6H3
• InChIKey: UPTLVNINSLLOCS-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 113.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.62
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[3-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]phenyl]-methylcarbamoyl]furan-2-yl]-N-hydroxy-5-methylbenzeneamine oxide?

The IUPAC name of 2-[5-[[3-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]phenyl]-methylcarbamoyl]furan-2-yl]-N-hydroxy-5-methylbenzeneamine oxide (CID 58866464) is 2-[5-[[3-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]phenyl]-methylcarbamoyl]furan-2-yl]-N-hydroxy-5-methylbenzeneamine oxide.

What is the SMILES notation for 2-[5-[[3-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]phenyl]-methylcarbamoyl]furan-2-yl]-N-hydroxy-5-methylbenzeneamine oxide?

The canonical SMILES for 2-[5-[[3-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]phenyl]-methylcarbamoyl]furan-2-yl]-N-hydroxy-5-methylbenzeneamine oxide is Cc1ccc(-c2ccc(C(=O)N(C)c3ccc(N4CCC(N(C)C(=O)OC(C)(C)C)C4)c(F)c3)o2)c([NH+]([O-])O)c1.

What is the InChIKey of 2-[5-[[3-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]phenyl]-methylcarbamoyl]furan-2-yl]-N-hydroxy-5-methylbenzeneamine oxide?

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

What are the key properties of 2-[5-[[3-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]phenyl]-methylcarbamoyl]furan-2-yl]-N-hydroxy-5-methylbenzeneamine oxide?

2-[5-[[3-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]phenyl]-methylcarbamoyl]furan-2-yl]-N-hydroxy-5-methylbenzeneamine oxide has a molecular weight of 554.62 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[3-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]phenyl]-methylcarbamoyl]furan-2-yl]-N-hydroxy-5-methylbenzeneamine oxide is sourced from PubChem (CID 58866464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).