5-fluoro-3-[[(2S)-2-[[2-(5-(125I)iodo-2-phenoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid

C24H26FIN2O6 — CID 10257668

About 5-fluoro-3-[[(2S)-2-[[2-(5-(125I)iodo-2-phenoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid

5-fluoro-3-[[(2S)-2-[[2-(5-(125I)iodo-2-phenoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid (PubChem CID 10257668) has the molecular formula C24H26FIN2O6 and a molecular weight of 582.38 g/mol. Its IUPAC name is 5-fluoro-3-[[(2S)-2-[[2-(5-(125I)iodo-2-phenoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-fluoro-3-[[(2S)-2-[[2-(5-(125I)iodo-2-phenoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
• PubChem CID: 10257668
• Molecular Formula: C24H26FIN2O6
• Molecular Weight: 582.38 g/mol
• Exact Mass: 582.08
• IUPAC Name: 5-fluoro-3-[[(2S)-2-[[2-(5-(125I)iodo-2-phenoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
• SMILES: CC(C)[C@H](NC(=O)Cc1cc([125I])ccc1Oc1ccccc1)C(=O)NC(CC(=O)O)C(=O)CF
• InChI: InChI=1S/C24H26FIN2O6/c1-14(2)23(24(33)27-18(12-22(31)32)19(29)13-25)28-21(30)11-15-10-16(26)8-9-20(15)34-17-6-4-3-5-7-17/h3-10,14,18,23H,11-13H2,1-2H3,(H,27,33)(H,28,30)(H,31,32)/t18?,23-/m0/s1/i26-2
• InChIKey: FBPKJLZSLCEVJX-JWWWSAQMSA-N
• XLogP: 3.26
• TPSA: 121.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.38
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-[[(2S)-2-[[2-(5-(125I)iodo-2-phenoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid?

The IUPAC name of 5-fluoro-3-[[(2S)-2-[[2-(5-(125I)iodo-2-phenoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid (CID 10257668) is 5-fluoro-3-[[(2S)-2-[[2-(5-(125I)iodo-2-phenoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid.

What is the SMILES notation for 5-fluoro-3-[[(2S)-2-[[2-(5-(125I)iodo-2-phenoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid?

The canonical SMILES for 5-fluoro-3-[[(2S)-2-[[2-(5-(125I)iodo-2-phenoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid is CC(C)[C@H](NC(=O)Cc1cc([125I])ccc1Oc1ccccc1)C(=O)NC(CC(=O)O)C(=O)CF.

What is the InChIKey of 5-fluoro-3-[[(2S)-2-[[2-(5-(125I)iodo-2-phenoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid?

The InChIKey is FBPKJLZSLCEVJX-JWWWSAQMSA-N. The full InChI is InChI=1S/C24H26FIN2O6/c1-14(2)23(24(33)27-18(12-22(31)32)19(29)13-25)28-21(30)11-15-10-16(26)8-9-20(15)34-17-6-4-3-5-7-17/h3-10,14,18,23H,11-13H2,1-2H3,(H,27,33)(H,28,30)(H,31,32)/t18?,23-/m0/s1/i26-2.

What are the key properties of 5-fluoro-3-[[(2S)-2-[[2-(5-(125I)iodo-2-phenoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid?

5-fluoro-3-[[(2S)-2-[[2-(5-(125I)iodo-2-phenoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid has a molecular weight of 582.38 g/mol, XLogP of 3.26, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-3-[[(2S)-2-[[2-(5-(125I)iodo-2-phenoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid is sourced from PubChem (CID 10257668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).