2-[2-fluoro-5-[5-[[[(2R)-2-[(2R)-1-(hydroxyamino)-1-oxobutan-2-yl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]acetic acid

C25H32FN3O7 — CID 141460720

About 2-[2-fluoro-5-[5-[[[(2R)-2-[(2R)-1-(hydroxyamino)-1-oxobutan-2-yl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]acetic acid

2-[2-fluoro-5-[5-[[[(2R)-2-[(2R)-1-(hydroxyamino)-1-oxobutan-2-yl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]acetic acid (PubChem CID 141460720) has the molecular formula C25H32FN3O7 and a molecular weight of 505.54 g/mol. Its IUPAC name is 2-[2-fluoro-5-[5-[[[(2R)-2-[(2R)-1-(hydroxyamino)-1-oxobutan-2-yl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-fluoro-5-[5-[[[(2R)-2-[(2R)-1-(hydroxyamino)-1-oxobutan-2-yl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]acetic acid
• PubChem CID: 141460720
• Molecular Formula: C25H32FN3O7
• Molecular Weight: 505.54 g/mol
• Exact Mass: 505.22
• IUPAC Name: 2-[2-fluoro-5-[5-[[[(2R)-2-[(2R)-1-(hydroxyamino)-1-oxobutan-2-yl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]acetic acid
• SMILES: CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(F)c(CC(=O)O)c2)o1)[C@@H](CC)C(=O)NO
• InChI: InChI=1S/C25H32FN3O7/c1-3-5-6-7-18(17(4-2)24(33)29-35)23(32)27-14-28-25(34)21-11-10-20(36-21)15-8-9-19(26)16(12-15)13-22(30)31/h8-12,17-18,35H,3-7,13-14H2,1-2H3,(H,27,32)(H,28,34)(H,29,33)(H,30,31)/t17-,18-/m1/s1
• InChIKey: WOJWFXFFIVYLKG-QZTJIDSGSA-N
• XLogP: 3.24
• TPSA: 157.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.54
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

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-[2-fluoro-5-[5-[[[(2R)-2-[(2R)-1-(hydroxyamino)-1-oxobutan-2-yl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]acetic acid?

The IUPAC name of 2-[2-fluoro-5-[5-[[[(2R)-2-[(2R)-1-(hydroxyamino)-1-oxobutan-2-yl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]acetic acid (CID 141460720) is 2-[2-fluoro-5-[5-[[[(2R)-2-[(2R)-1-(hydroxyamino)-1-oxobutan-2-yl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]acetic acid.

What is the SMILES notation for 2-[2-fluoro-5-[5-[[[(2R)-2-[(2R)-1-(hydroxyamino)-1-oxobutan-2-yl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]acetic acid?

The canonical SMILES for 2-[2-fluoro-5-[5-[[[(2R)-2-[(2R)-1-(hydroxyamino)-1-oxobutan-2-yl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]acetic acid is CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(F)c(CC(=O)O)c2)o1)[C@@H](CC)C(=O)NO.

What is the InChIKey of 2-[2-fluoro-5-[5-[[[(2R)-2-[(2R)-1-(hydroxyamino)-1-oxobutan-2-yl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]acetic acid?

The InChIKey is WOJWFXFFIVYLKG-QZTJIDSGSA-N. The full InChI is InChI=1S/C25H32FN3O7/c1-3-5-6-7-18(17(4-2)24(33)29-35)23(32)27-14-28-25(34)21-11-10-20(36-21)15-8-9-19(26)16(12-15)13-22(30)31/h8-12,17-18,35H,3-7,13-14H2,1-2H3,(H,27,32)(H,28,34)(H,29,33)(H,30,31)/t17-,18-/m1/s1.

What are the key properties of 2-[2-fluoro-5-[5-[[[(2R)-2-[(2R)-1-(hydroxyamino)-1-oxobutan-2-yl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]acetic acid?

2-[2-fluoro-5-[5-[[[(2R)-2-[(2R)-1-(hydroxyamino)-1-oxobutan-2-yl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]acetic acid has a molecular weight of 505.54 g/mol, XLogP of 3.24, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-fluoro-5-[5-[[[(2R)-2-[(2R)-1-(hydroxyamino)-1-oxobutan-2-yl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]acetic acid is sourced from PubChem (CID 141460720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).