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

C24H26FIN2O6 — CID 10257668

IUPAC5-fluoro-3-[[(2S)-2-[[2-(5-(125I)iodo-2-phenoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
SMILESCC(C)[C@H](NC(=O)Cc1cc([125I])ccc1Oc1ccccc1)C(=O)NC(CC(=O)O)C(=O)CF
InChIInChI=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
InChIKeyFBPKJLZSLCEVJX-JWWWSAQMSA-N
MW582.38 g/mol
LogP3.26
Rot. Bonds12

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 Name5-fluoro-3-[[(2S)-2-[[2-(5-(125I)iodo-2-phenoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
PubChem CID10257668
Molecular FormulaC24H26FIN2O6
Molecular Weight582.38 g/mol
Exact Mass582.08
IUPAC Name5-fluoro-3-[[(2S)-2-[[2-(5-(125I)iodo-2-phenoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
SMILESCC(C)[C@H](NC(=O)Cc1cc([125I])ccc1Oc1ccccc1)C(=O)NC(CC(=O)O)C(=O)CF
InChIInChI=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
InChIKeyFBPKJLZSLCEVJX-JWWWSAQMSA-N
XLogP3.26
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.38
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).