2-[2-carboxy-1-[[2-[[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]ethyl]benzoic acid;3-(5-chloro-2-hydroxy-3-iodophenyl)-3-[[2-[[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid;3-(5-chloro-2-hydroxyphenyl)-3-[[2-[[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid

C67H72Cl2IN15O19 — CID 160917578

About 2-[2-carboxy-1-[[2-[[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]ethyl]benzoic acid;3-(5-chloro-2-hydroxy-3-iodophenyl)-3-[[2-[[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid;3-(5-chloro-2-hydroxyphenyl)-3-[[2-[[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid

2-[2-carboxy-1-[[2-[[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]ethyl]benzoic acid;3-(5-chloro-2-hydroxy-3-iodophenyl)-3-[[2-[[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid;3-(5-chloro-2-hydroxyphenyl)-3-[[2-[[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid (PubChem CID 160917578) has the molecular formula C67H72Cl2IN15O19 and a molecular weight of 1589.21 g/mol. Its IUPAC name is 2-[2-carboxy-1-[[2-[[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]ethyl]benzoic acid;3-(5-chloro-2-hydroxy-3-iodophenyl)-3-[[2-[[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid;3-(5-chloro-2-hydroxyphenyl)-3-[[2-[[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[2-carboxy-1-[[2-[[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]ethyl]benzoic acid;3-(5-chloro-2-hydroxy-3-iodophenyl)-3-[[2-[[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid;3-(5-chloro-2-hydroxyphenyl)-3-[[2-[[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid
• PubChem CID: 160917578
• Molecular Formula: C67H72Cl2IN15O19
• Molecular Weight: 1589.21 g/mol
• Exact Mass: 1587.36
• IUPAC Name: 2-[2-carboxy-1-[[2-[[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]ethyl]benzoic acid;3-(5-chloro-2-hydroxy-3-iodophenyl)-3-[[2-[[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid;3-(5-chloro-2-hydroxyphenyl)-3-[[2-[[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid
• SMILES: O=C(O)CC(NC(=O)CNC(=O)c1cccc(NC2=NCC(O)CN2)c1)c1cc(Cl)cc(I)c1O.O=C(O)CC(NC(=O)CNC(=O)c1cccc(NC2=NCC(O)CN2)c1)c1cc(Cl)ccc1O.O=C(O)CC(NC(=O)CNC(=O)c1cccc(NC2=NCC(O)CN2)c1)c1ccccc1C(=O)O
• InChI: InChI=1S/C23H25N5O7.C22H23ClIN5O6.C22H24ClN5O6/c29-15-10-25-23(26-11-15)27-14-5-3-4-13(8-14)21(33)24-12-19(30)28-18(9-20(31)32)16-6-1-2-7-17(16)22(34)35;23-12-5-15(20(34)16(24)6-12)17(7-19(32)33)29-18(31)10-25-21(35)11-2-1-3-13(4-11)28-22-26-8-14(30)9-27-22;23-13-4-5-18(30)16(7-13)17(8-20(32)33)28-19(31)11-24-21(34)12-2-1-3-14(6-12)27-22-25-9-15(29)10-26-22/h1-8,15,18,29H,9-12H2,(H,24,33)(H,28,30)(H,31,32)(H,34,35)(H2,25,26,27);1-6,14,17,30,34H,7-10H2,(H,25,35)(H,29,31)(H,32,33)(H2,26,27,28);1-7,15,17,29-30H,8-11H2,(H,24,34)(H,28,31)(H,32,33)(H2,25,26,27)
• InChIKey: SRPKTUQQDLWLBX-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 534.21 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 24
• Rotatable Bonds: 25
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1589.21
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	24

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 2-[2-carboxy-1-[[2-[[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]ethyl]benzoic acid;3-(5-chloro-2-hydroxy-3-iodophenyl)-3-[[2-[[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid;3-(5-chloro-2-hydroxyphenyl)-3-[[2-[[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid?

The IUPAC name of 2-[2-carboxy-1-[[2-[[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]ethyl]benzoic acid;3-(5-chloro-2-hydroxy-3-iodophenyl)-3-[[2-[[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid;3-(5-chloro-2-hydroxyphenyl)-3-[[2-[[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid (CID 160917578) is 2-[2-carboxy-1-[[2-[[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]ethyl]benzoic acid;3-(5-chloro-2-hydroxy-3-iodophenyl)-3-[[2-[[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid;3-(5-chloro-2-hydroxyphenyl)-3-[[2-[[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid.

What is the SMILES notation for 2-[2-carboxy-1-[[2-[[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]ethyl]benzoic acid;3-(5-chloro-2-hydroxy-3-iodophenyl)-3-[[2-[[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid;3-(5-chloro-2-hydroxyphenyl)-3-[[2-[[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid?

The canonical SMILES for 2-[2-carboxy-1-[[2-[[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]ethyl]benzoic acid;3-(5-chloro-2-hydroxy-3-iodophenyl)-3-[[2-[[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid;3-(5-chloro-2-hydroxyphenyl)-3-[[2-[[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid is O=C(O)CC(NC(=O)CNC(=O)c1cccc(NC2=NCC(O)CN2)c1)c1cc(Cl)cc(I)c1O.O=C(O)CC(NC(=O)CNC(=O)c1cccc(NC2=NCC(O)CN2)c1)c1cc(Cl)ccc1O.O=C(O)CC(NC(=O)CNC(=O)c1cccc(NC2=NCC(O)CN2)c1)c1ccccc1C(=O)O.

What is the InChIKey of 2-[2-carboxy-1-[[2-[[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]ethyl]benzoic acid;3-(5-chloro-2-hydroxy-3-iodophenyl)-3-[[2-[[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid;3-(5-chloro-2-hydroxyphenyl)-3-[[2-[[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid?

The InChIKey is SRPKTUQQDLWLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O7.C22H23ClIN5O6.C22H24ClN5O6/c29-15-10-25-23(26-11-15)27-14-5-3-4-13(8-14)21(33)24-12-19(30)28-18(9-20(31)32)16-6-1-2-7-17(16)22(34)35;23-12-5-15(20(34)16(24)6-12)17(7-19(32)33)29-18(31)10-25-21(35)11-2-1-3-13(4-11)28-22-26-8-14(30)9-27-22;23-13-4-5-18(30)16(7-13)17(8-20(32)33)28-19(31)11-24-21(34)12-2-1-3-14(6-12)27-22-25-9-15(29)10-26-22/h1-8,15,18,29H,9-12H2,(H,24,33)(H,28,30)(H,31,32)(H,34,35)(H2,25,26,27);1-6,14,17,30,34H,7-10H2,(H,25,35)(H,29,31)(H,32,33)(H2,26,27,28);1-7,15,17,29-30H,8-11H2,(H,24,34)(H,28,31)(H,32,33)(H2,25,26,27).

What are the key properties of 2-[2-carboxy-1-[[2-[[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]ethyl]benzoic acid;3-(5-chloro-2-hydroxy-3-iodophenyl)-3-[[2-[[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid;3-(5-chloro-2-hydroxyphenyl)-3-[[2-[[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid?

2-[2-carboxy-1-[[2-[[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]ethyl]benzoic acid;3-(5-chloro-2-hydroxy-3-iodophenyl)-3-[[2-[[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid;3-(5-chloro-2-hydroxyphenyl)-3-[[2-[[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid has a molecular weight of 1589.21 g/mol, XLogP of 2.46, 25 rotatable bonds, 21 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-carboxy-1-[[2-[[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]ethyl]benzoic acid;3-(5-chloro-2-hydroxy-3-iodophenyl)-3-[[2-[[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid;3-(5-chloro-2-hydroxyphenyl)-3-[[2-[[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 160917578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).