4-(4-fluorophenyl)-4-hydroxy-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]butanoic acid

C23H26FN5O7 — CID 59897806

About 4-(4-fluorophenyl)-4-hydroxy-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]butanoic acid

4-(4-fluorophenyl)-4-hydroxy-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]butanoic acid (PubChem CID 59897806) has the molecular formula C23H26FN5O7 and a molecular weight of 503.49 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-4-hydroxy-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]butanoic acid.

Molecular Properties

• Compound Name: 4-(4-fluorophenyl)-4-hydroxy-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]butanoic acid
• PubChem CID: 59897806
• Molecular Formula: C23H26FN5O7
• Molecular Weight: 503.49 g/mol
• Exact Mass: 503.18
• IUPAC Name: 4-(4-fluorophenyl)-4-hydroxy-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]butanoic acid
• SMILES: O=C(O)CC(NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(O)CN2)c1)C(O)c1ccc(F)cc1
• InChI: InChI=1S/C23H26FN5O7/c24-14-3-1-12(2-4-14)21(35)18(8-20(33)34)29-19(32)11-25-22(36)13-5-15(7-16(30)6-13)28-23-26-9-17(31)10-27-23/h1-7,17-18,21,30-31,35H,8-11H2,(H,25,36)(H,29,32)(H,33,34)(H2,26,27,28)
• InChIKey: LMJVIBJIUIDUCI-UHFFFAOYSA-N
• XLogP: -0.31
• TPSA: 192.61 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.49
LogP ≤ 5	-0.31
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-4-hydroxy-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]butanoic acid?

The IUPAC name of 4-(4-fluorophenyl)-4-hydroxy-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]butanoic acid (CID 59897806) is 4-(4-fluorophenyl)-4-hydroxy-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]butanoic acid.

What is the SMILES notation for 4-(4-fluorophenyl)-4-hydroxy-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]butanoic acid?

The canonical SMILES for 4-(4-fluorophenyl)-4-hydroxy-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]butanoic acid is O=C(O)CC(NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(O)CN2)c1)C(O)c1ccc(F)cc1.

What is the InChIKey of 4-(4-fluorophenyl)-4-hydroxy-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]butanoic acid?

The InChIKey is LMJVIBJIUIDUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O7/c24-14-3-1-12(2-4-14)21(35)18(8-20(33)34)29-19(32)11-25-22(36)13-5-15(7-16(30)6-13)28-23-26-9-17(31)10-27-23/h1-7,17-18,21,30-31,35H,8-11H2,(H,25,36)(H,29,32)(H,33,34)(H2,26,27,28).

What are the key properties of 4-(4-fluorophenyl)-4-hydroxy-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]butanoic acid?

4-(4-fluorophenyl)-4-hydroxy-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]butanoic acid has a molecular weight of 503.49 g/mol, XLogP of -0.31, 9 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-fluorophenyl)-4-hydroxy-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]butanoic acid is sourced from PubChem (CID 59897806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).