3-ethoxy-2-fluoro-5-[5-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoic acid

C26H34FN3O8 — CID 118230906

About 3-ethoxy-2-fluoro-5-[5-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoic acid

3-ethoxy-2-fluoro-5-[5-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoic acid (PubChem CID 118230906) has the molecular formula C26H34FN3O8 and a molecular weight of 535.57 g/mol. Its IUPAC name is 3-ethoxy-2-fluoro-5-[5-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-ethoxy-2-fluoro-5-[5-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoic acid
• PubChem CID: 118230906
• Molecular Formula: C26H34FN3O8
• Molecular Weight: 535.57 g/mol
• Exact Mass: 535.23
• IUPAC Name: 3-ethoxy-2-fluoro-5-[5-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoic acid
• SMILES: CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)c(F)c(C(=O)O)c2)o1)[C@@H](CC)N(O)C=O
• InChI: InChI=1S/C26H34FN3O8/c1-4-7-8-9-17(19(5-2)30(36)15-31)24(32)28-14-29-25(33)21-11-10-20(38-21)16-12-18(26(34)35)23(27)22(13-16)37-6-3/h10-13,15,17,19,36H,4-9,14H2,1-3H3,(H,28,32)(H,29,33)(H,34,35)/t17-,19-/m1/s1
• InChIKey: NZZQNOHKPCQKKC-IEBWSBKVSA-N
• XLogP: 3.81
• TPSA: 158.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.57
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 3-ethoxy-2-fluoro-5-[5-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoic acid?

The IUPAC name of 3-ethoxy-2-fluoro-5-[5-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoic acid (CID 118230906) is 3-ethoxy-2-fluoro-5-[5-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoic acid.

What is the SMILES notation for 3-ethoxy-2-fluoro-5-[5-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoic acid?

The canonical SMILES for 3-ethoxy-2-fluoro-5-[5-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoic acid is CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)c(F)c(C(=O)O)c2)o1)[C@@H](CC)N(O)C=O.

What is the InChIKey of 3-ethoxy-2-fluoro-5-[5-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoic acid?

The InChIKey is NZZQNOHKPCQKKC-IEBWSBKVSA-N. The full InChI is InChI=1S/C26H34FN3O8/c1-4-7-8-9-17(19(5-2)30(36)15-31)24(32)28-14-29-25(33)21-11-10-20(38-21)16-12-18(26(34)35)23(27)22(13-16)37-6-3/h10-13,15,17,19,36H,4-9,14H2,1-3H3,(H,28,32)(H,29,33)(H,34,35)/t17-,19-/m1/s1.

What are the key properties of 3-ethoxy-2-fluoro-5-[5-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoic acid?

3-ethoxy-2-fluoro-5-[5-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoic acid has a molecular weight of 535.57 g/mol, XLogP of 3.81, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethoxy-2-fluoro-5-[5-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 118230906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).