3-(3-bromo-2-hydroxy-5-iodophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid

C23H22BrF3IN5O5 — CID 20745286

About 3-(3-bromo-2-hydroxy-5-iodophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid

3-(3-bromo-2-hydroxy-5-iodophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid (PubChem CID 20745286) has the molecular formula C23H22BrF3IN5O5 and a molecular weight of 712.26 g/mol. Its IUPAC name is 3-(3-bromo-2-hydroxy-5-iodophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-(3-bromo-2-hydroxy-5-iodophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid
• PubChem CID: 20745286
• Molecular Formula: C23H22BrF3IN5O5
• Molecular Weight: 712.26 g/mol
• Exact Mass: 710.98
• IUPAC Name: 3-(3-bromo-2-hydroxy-5-iodophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid
• SMILES: O=C(O)CC(NC(=O)CNC(=O)c1cc(NC2=NCCCN2)cc(C(F)(F)F)c1)c1cc(I)cc(Br)c1O
• InChI: InChI=1S/C23H22BrF3IN5O5/c24-16-8-13(28)7-15(20(16)37)17(9-19(35)36)33-18(34)10-31-21(38)11-4-12(23(25,26)27)6-14(5-11)32-22-29-2-1-3-30-22/h4-8,17,37H,1-3,9-10H2,(H,31,38)(H,33,34)(H,35,36)(H2,29,30,32)
• InChIKey: VGHCFTQPDSTAIP-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 152.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.26
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-2-hydroxy-5-iodophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid?

The IUPAC name of 3-(3-bromo-2-hydroxy-5-iodophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid (CID 20745286) is 3-(3-bromo-2-hydroxy-5-iodophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid.

What is the SMILES notation for 3-(3-bromo-2-hydroxy-5-iodophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid?

The canonical SMILES for 3-(3-bromo-2-hydroxy-5-iodophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid is O=C(O)CC(NC(=O)CNC(=O)c1cc(NC2=NCCCN2)cc(C(F)(F)F)c1)c1cc(I)cc(Br)c1O.

What is the InChIKey of 3-(3-bromo-2-hydroxy-5-iodophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid?

The InChIKey is VGHCFTQPDSTAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrF3IN5O5/c24-16-8-13(28)7-15(20(16)37)17(9-19(35)36)33-18(34)10-31-21(38)11-4-12(23(25,26)27)6-14(5-11)32-22-29-2-1-3-30-22/h4-8,17,37H,1-3,9-10H2,(H,31,38)(H,33,34)(H,35,36)(H2,29,30,32).

What are the key properties of 3-(3-bromo-2-hydroxy-5-iodophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid?

3-(3-bromo-2-hydroxy-5-iodophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid has a molecular weight of 712.26 g/mol, XLogP of 3.60, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-bromo-2-hydroxy-5-iodophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 20745286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).