(3S)-3-(5-bromo-3-chloro-2-hydroxyphenyl)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoyl]amino]acetyl]amino]propanoic acid

C22H22BrClFN5O6 — CID 10008521

About (3S)-3-(5-bromo-3-chloro-2-hydroxyphenyl)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoyl]amino]acetyl]amino]propanoic acid

(3S)-3-(5-bromo-3-chloro-2-hydroxyphenyl)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoyl]amino]acetyl]amino]propanoic acid (PubChem CID 10008521) has the molecular formula C22H22BrClFN5O6 and a molecular weight of 586.80 g/mol. Its IUPAC name is (3S)-3-(5-bromo-3-chloro-2-hydroxyphenyl)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoyl]amino]acetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-(5-bromo-3-chloro-2-hydroxyphenyl)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoyl]amino]acetyl]amino]propanoic acid
• PubChem CID: 10008521
• Molecular Formula: C22H22BrClFN5O6
• Molecular Weight: 586.80 g/mol
• Exact Mass: 585.04
• IUPAC Name: (3S)-3-(5-bromo-3-chloro-2-hydroxyphenyl)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoyl]amino]acetyl]amino]propanoic acid
• SMILES: O=C(O)C[C@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(F)CN2)c1)c1cc(Br)cc(Cl)c1O
• InChI: InChI=1S/C22H22BrClFN5O6/c23-11-3-15(20(35)16(24)4-11)17(6-19(33)34)30-18(32)9-26-21(36)10-1-13(5-14(31)2-10)29-22-27-7-12(25)8-28-22/h1-5,12,17,31,35H,6-9H2,(H,26,36)(H,30,32)(H,33,34)(H2,27,28,29)/t17-/m0/s1
• InChIKey: UUMKXTZIYJFUCF-KRWDZBQOSA-N
• XLogP: 2.28
• TPSA: 172.38 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.80
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	7
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 (3S)-3-(5-bromo-3-chloro-2-hydroxyphenyl)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoyl]amino]acetyl]amino]propanoic acid?

The IUPAC name of (3S)-3-(5-bromo-3-chloro-2-hydroxyphenyl)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoyl]amino]acetyl]amino]propanoic acid (CID 10008521) is (3S)-3-(5-bromo-3-chloro-2-hydroxyphenyl)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoyl]amino]acetyl]amino]propanoic acid.

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

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

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

The InChIKey is UUMKXTZIYJFUCF-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H22BrClFN5O6/c23-11-3-15(20(35)16(24)4-11)17(6-19(33)34)30-18(32)9-26-21(36)10-1-13(5-14(31)2-10)29-22-27-7-12(25)8-28-22/h1-5,12,17,31,35H,6-9H2,(H,26,36)(H,30,32)(H,33,34)(H2,27,28,29)/t17-/m0/s1.

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

(3S)-3-(5-bromo-3-chloro-2-hydroxyphenyl)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoyl]amino]acetyl]amino]propanoic acid has a molecular weight of 586.80 g/mol, XLogP of 2.28, 8 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(5-bromo-3-chloro-2-hydroxyphenyl)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoyl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 10008521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).