3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid

C22H22Cl2FN5O5 — CID 59984139

About 3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid

3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid (PubChem CID 59984139) has the molecular formula C22H22Cl2FN5O5 and a molecular weight of 526.35 g/mol. Its IUPAC name is 3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid
• PubChem CID: 59984139
• Molecular Formula: C22H22Cl2FN5O5
• Molecular Weight: 526.35 g/mol
• Exact Mass: 525.10
• IUPAC Name: 3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[3-[(5-fluoro-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(F)CN2)c1)c1cc(Cl)cc(Cl)c1O
• InChI: InChI=1S/C22H22Cl2FN5O5/c23-12-5-15(20(34)16(24)6-12)17(7-19(32)33)30-18(31)10-26-21(35)11-2-1-3-14(4-11)29-22-27-8-13(25)9-28-22/h1-6,13,17,34H,7-10H2,(H,26,35)(H,30,31)(H,32,33)(H2,27,28,29)
• InChIKey: XXOIQPIKLKAJIY-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 152.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.35
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid?

The IUPAC name of 3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid (CID 59984139) is 3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid.

What is the SMILES notation for 3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid?

The canonical SMILES for 3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[3-[(5-fluoro-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(F)CN2)c1)c1cc(Cl)cc(Cl)c1O.

What is the InChIKey of 3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid?

The InChIKey is XXOIQPIKLKAJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2FN5O5/c23-12-5-15(20(34)16(24)6-12)17(7-19(32)33)30-18(31)10-26-21(35)11-2-1-3-14(4-11)29-22-27-8-13(25)9-28-22/h1-6,13,17,34H,7-10H2,(H,26,35)(H,30,31)(H,32,33)(H2,27,28,29).

What are the key properties of 3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid?

3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid has a molecular weight of 526.35 g/mol, XLogP of 2.47, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 59984139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).