2-ethoxy-6-hydroxy-4-[5-[[[(2R)-2-[(2R)-1-(hydroxyamino)-1-oxobutan-2-yl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoic acid

C26H35N3O9 — CID 141460753

About 2-ethoxy-6-hydroxy-4-[5-[[[(2R)-2-[(2R)-1-(hydroxyamino)-1-oxobutan-2-yl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoic acid

2-ethoxy-6-hydroxy-4-[5-[[[(2R)-2-[(2R)-1-(hydroxyamino)-1-oxobutan-2-yl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoic acid (PubChem CID 141460753) has the molecular formula C26H35N3O9 and a molecular weight of 533.58 g/mol. Its IUPAC name is 2-ethoxy-6-hydroxy-4-[5-[[[(2R)-2-[(2R)-1-(hydroxyamino)-1-oxobutan-2-yl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-ethoxy-6-hydroxy-4-[5-[[[(2R)-2-[(2R)-1-(hydroxyamino)-1-oxobutan-2-yl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoic acid
• PubChem CID: 141460753
• Molecular Formula: C26H35N3O9
• Molecular Weight: 533.58 g/mol
• Exact Mass: 533.24
• IUPAC Name: 2-ethoxy-6-hydroxy-4-[5-[[[(2R)-2-[(2R)-1-(hydroxyamino)-1-oxobutan-2-yl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoic acid
• SMILES: CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(O)c(C(=O)O)c(OCC)c2)o1)[C@@H](CC)C(=O)NO
• InChI: InChI=1S/C26H35N3O9/c1-4-7-8-9-17(16(5-2)24(32)29-36)23(31)27-14-28-25(33)20-11-10-19(38-20)15-12-18(30)22(26(34)35)21(13-15)37-6-3/h10-13,16-17,30,36H,4-9,14H2,1-3H3,(H,27,31)(H,28,33)(H,29,32)(H,34,35)/t16-,17-/m1/s1
• InChIKey: QCNCHZOJWULDGZ-IAGOWNOFSA-N
• XLogP: 3.28
• TPSA: 187.43 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.58
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-6-hydroxy-4-[5-[[[(2R)-2-[(2R)-1-(hydroxyamino)-1-oxobutan-2-yl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoic acid?

The IUPAC name of 2-ethoxy-6-hydroxy-4-[5-[[[(2R)-2-[(2R)-1-(hydroxyamino)-1-oxobutan-2-yl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoic acid (CID 141460753) is 2-ethoxy-6-hydroxy-4-[5-[[[(2R)-2-[(2R)-1-(hydroxyamino)-1-oxobutan-2-yl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoic acid.

What is the SMILES notation for 2-ethoxy-6-hydroxy-4-[5-[[[(2R)-2-[(2R)-1-(hydroxyamino)-1-oxobutan-2-yl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoic acid?

The canonical SMILES for 2-ethoxy-6-hydroxy-4-[5-[[[(2R)-2-[(2R)-1-(hydroxyamino)-1-oxobutan-2-yl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoic acid is CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(O)c(C(=O)O)c(OCC)c2)o1)[C@@H](CC)C(=O)NO.

What is the InChIKey of 2-ethoxy-6-hydroxy-4-[5-[[[(2R)-2-[(2R)-1-(hydroxyamino)-1-oxobutan-2-yl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoic acid?

The InChIKey is QCNCHZOJWULDGZ-IAGOWNOFSA-N. The full InChI is InChI=1S/C26H35N3O9/c1-4-7-8-9-17(16(5-2)24(32)29-36)23(31)27-14-28-25(33)20-11-10-19(38-20)15-12-18(30)22(26(34)35)21(13-15)37-6-3/h10-13,16-17,30,36H,4-9,14H2,1-3H3,(H,27,31)(H,28,33)(H,29,32)(H,34,35)/t16-,17-/m1/s1.

What are the key properties of 2-ethoxy-6-hydroxy-4-[5-[[[(2R)-2-[(2R)-1-(hydroxyamino)-1-oxobutan-2-yl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoic acid?

2-ethoxy-6-hydroxy-4-[5-[[[(2R)-2-[(2R)-1-(hydroxyamino)-1-oxobutan-2-yl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoic acid has a molecular weight of 533.58 g/mol, XLogP of 3.28, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-6-hydroxy-4-[5-[[[(2R)-2-[(2R)-1-(hydroxyamino)-1-oxobutan-2-yl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 141460753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).