5-amino-2-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]amino]-5-oxopentanoic acid

C21H20F3IN4O4 — CID 175053069

About 5-amino-2-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]amino]-5-oxopentanoic acid

5-amino-2-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]amino]-5-oxopentanoic acid (PubChem CID 175053069) has the molecular formula C21H20F3IN4O4 and a molecular weight of 576.31 g/mol. Its IUPAC name is 5-amino-2-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-amino-2-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]amino]-5-oxopentanoic acid
• PubChem CID: 175053069
• Molecular Formula: C21H20F3IN4O4
• Molecular Weight: 576.31 g/mol
• Exact Mass: 576.05
• IUPAC Name: 5-amino-2-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]amino]-5-oxopentanoic acid
• SMILES: NC(=O)CCC(NC1CN(C(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)C1)C(=O)O
• InChI: InChI=1S/C21H20F3IN4O4/c22-13-3-2-12(19(18(13)24)28-15-4-1-10(25)7-14(15)23)20(31)29-8-11(9-29)27-16(21(32)33)5-6-17(26)30/h1-4,7,11,16,27-28H,5-6,8-9H2,(H2,26,30)(H,32,33)
• InChIKey: LXHLCVPTMBAXLX-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 124.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.31
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	4
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-amino-2-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-amino-2-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]amino]-5-oxopentanoic acid (CID 175053069) is 5-amino-2-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-amino-2-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-amino-2-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]amino]-5-oxopentanoic acid is NC(=O)CCC(NC1CN(C(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)C1)C(=O)O.

What is the InChIKey of 5-amino-2-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]amino]-5-oxopentanoic acid?

The InChIKey is LXHLCVPTMBAXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3IN4O4/c22-13-3-2-12(19(18(13)24)28-15-4-1-10(25)7-14(15)23)20(31)29-8-11(9-29)27-16(21(32)33)5-6-17(26)30/h1-4,7,11,16,27-28H,5-6,8-9H2,(H2,26,30)(H,32,33).

What are the key properties of 5-amino-2-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]amino]-5-oxopentanoic acid?

5-amino-2-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]amino]-5-oxopentanoic acid has a molecular weight of 576.31 g/mol, XLogP of 2.58, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 175053069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).