5-[2-bromo-4-[1-[[3-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]-3-oxopropanoyl]amino]ethyl]phenoxy]pyridine-3-carboxylic acid

C24H22BrN5O6 — CID 87165749

About 5-[2-bromo-4-[1-[[3-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]-3-oxopropanoyl]amino]ethyl]phenoxy]pyridine-3-carboxylic acid

5-[2-bromo-4-[1-[[3-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]-3-oxopropanoyl]amino]ethyl]phenoxy]pyridine-3-carboxylic acid (PubChem CID 87165749) has the molecular formula C24H22BrN5O6 and a molecular weight of 556.37 g/mol. Its IUPAC name is 5-[2-bromo-4-[1-[[3-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]-3-oxopropanoyl]amino]ethyl]phenoxy]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-bromo-4-[1-[[3-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]-3-oxopropanoyl]amino]ethyl]phenoxy]pyridine-3-carboxylic acid
• PubChem CID: 87165749
• Molecular Formula: C24H22BrN5O6
• Molecular Weight: 556.37 g/mol
• Exact Mass: 555.08
• IUPAC Name: 5-[2-bromo-4-[1-[[3-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]-3-oxopropanoyl]amino]ethyl]phenoxy]pyridine-3-carboxylic acid
• SMILES: CC(NC(=O)CC(=O)Nc1ccc(/C(N)=N/O)cc1)c1ccc(Oc2cncc(C(=O)O)c2)c(Br)c1
• InChI: InChI=1S/C24H22BrN5O6/c1-13(28-21(31)10-22(32)29-17-5-2-14(3-6-17)23(26)30-35)15-4-7-20(19(25)9-15)36-18-8-16(24(33)34)11-27-12-18/h2-9,11-13,35H,10H2,1H3,(H2,26,30)(H,28,31)(H,29,32)(H,33,34)
• InChIKey: IORBLZRMFXRGMN-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 176.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.37
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-bromo-4-[1-[[3-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]-3-oxopropanoyl]amino]ethyl]phenoxy]pyridine-3-carboxylic acid?

The IUPAC name of 5-[2-bromo-4-[1-[[3-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]-3-oxopropanoyl]amino]ethyl]phenoxy]pyridine-3-carboxylic acid (CID 87165749) is 5-[2-bromo-4-[1-[[3-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]-3-oxopropanoyl]amino]ethyl]phenoxy]pyridine-3-carboxylic acid.

What is the SMILES notation for 5-[2-bromo-4-[1-[[3-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]-3-oxopropanoyl]amino]ethyl]phenoxy]pyridine-3-carboxylic acid?

The canonical SMILES for 5-[2-bromo-4-[1-[[3-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]-3-oxopropanoyl]amino]ethyl]phenoxy]pyridine-3-carboxylic acid is CC(NC(=O)CC(=O)Nc1ccc(/C(N)=N/O)cc1)c1ccc(Oc2cncc(C(=O)O)c2)c(Br)c1.

What is the InChIKey of 5-[2-bromo-4-[1-[[3-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]-3-oxopropanoyl]amino]ethyl]phenoxy]pyridine-3-carboxylic acid?

The InChIKey is IORBLZRMFXRGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrN5O6/c1-13(28-21(31)10-22(32)29-17-5-2-14(3-6-17)23(26)30-35)15-4-7-20(19(25)9-15)36-18-8-16(24(33)34)11-27-12-18/h2-9,11-13,35H,10H2,1H3,(H2,26,30)(H,28,31)(H,29,32)(H,33,34).

What are the key properties of 5-[2-bromo-4-[1-[[3-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]-3-oxopropanoyl]amino]ethyl]phenoxy]pyridine-3-carboxylic acid?

5-[2-bromo-4-[1-[[3-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]-3-oxopropanoyl]amino]ethyl]phenoxy]pyridine-3-carboxylic acid has a molecular weight of 556.37 g/mol, XLogP of 3.64, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-bromo-4-[1-[[3-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]-3-oxopropanoyl]amino]ethyl]phenoxy]pyridine-3-carboxylic acid is sourced from PubChem (CID 87165749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).