ethyl (3R)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoate

C24H26BrClFN5O5 — CID 67555347

About ethyl (3R)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoate

ethyl (3R)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoate (PubChem CID 67555347) has the molecular formula C24H26BrClFN5O5 and a molecular weight of 598.86 g/mol. Its IUPAC name is ethyl (3R)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl (3R)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoate
• PubChem CID: 67555347
• Molecular Formula: C24H26BrClFN5O5
• Molecular Weight: 598.86 g/mol
• Exact Mass: 597.08
• IUPAC Name: ethyl (3R)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoate
• SMILES: CCOC(=O)C[C@@H](NC(=O)CNC(=O)c1cccc(NC2=NCC(F)CN2)c1)c1cc(Cl)cc(Br)c1O
• InChI: InChI=1S/C24H26BrClFN5O5/c1-2-37-21(34)9-19(17-7-14(26)8-18(25)22(17)35)32-20(33)12-28-23(36)13-4-3-5-16(6-13)31-24-29-10-15(27)11-30-24/h3-8,15,19,35H,2,9-12H2,1H3,(H,28,36)(H,32,33)(H2,29,30,31)/t19-/m1/s1
• InChIKey: YWOHKYFEZWKIBL-LJQANCHMSA-N
• XLogP: 3.06
• TPSA: 141.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.86
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoate?

The IUPAC name of ethyl (3R)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoate (CID 67555347) is ethyl (3R)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoate.

What is the SMILES notation for ethyl (3R)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoate?

The canonical SMILES for ethyl (3R)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoate is CCOC(=O)C[C@@H](NC(=O)CNC(=O)c1cccc(NC2=NCC(F)CN2)c1)c1cc(Cl)cc(Br)c1O.

What is the InChIKey of ethyl (3R)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoate?

The InChIKey is YWOHKYFEZWKIBL-LJQANCHMSA-N. The full InChI is InChI=1S/C24H26BrClFN5O5/c1-2-37-21(34)9-19(17-7-14(26)8-18(25)22(17)35)32-20(33)12-28-23(36)13-4-3-5-16(6-13)31-24-29-10-15(27)11-30-24/h3-8,15,19,35H,2,9-12H2,1H3,(H,28,36)(H,32,33)(H2,29,30,31)/t19-/m1/s1.

What are the key properties of ethyl (3R)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoate?

ethyl (3R)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoate has a molecular weight of 598.86 g/mol, XLogP of 3.06, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3R)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoate is sourced from PubChem (CID 67555347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).