(3S)-3-(5-bromo-2-hydroxy-3-iodophenyl)-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid

C22H23BrIN5O7 — CID 59046482

About (3S)-3-(5-bromo-2-hydroxy-3-iodophenyl)-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid

(3S)-3-(5-bromo-2-hydroxy-3-iodophenyl)-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid (PubChem CID 59046482) has the molecular formula C22H23BrIN5O7 and a molecular weight of 676.26 g/mol. Its IUPAC name is (3S)-3-(5-bromo-2-hydroxy-3-iodophenyl)-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-(5-bromo-2-hydroxy-3-iodophenyl)-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid
• PubChem CID: 59046482
• Molecular Formula: C22H23BrIN5O7
• Molecular Weight: 676.26 g/mol
• Exact Mass: 674.98
• IUPAC Name: (3S)-3-(5-bromo-2-hydroxy-3-iodophenyl)-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid
• SMILES: O=C(O)C[C@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(O)CN2)c1)c1cc(Br)cc(I)c1O
• InChI: InChI=1S/C22H23BrIN5O7/c23-11-3-15(20(35)16(24)4-11)17(6-19(33)34)29-18(32)9-25-21(36)10-1-12(5-13(30)2-10)28-22-26-7-14(31)8-27-22/h1-5,14,17,30-31,35H,6-9H2,(H,25,36)(H,29,32)(H,33,34)(H2,26,27,28)/t17-/m0/s1
• InChIKey: BHOGXJRDPVCTBB-KRWDZBQOSA-N
• XLogP: 1.26
• TPSA: 192.61 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.26
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

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 (3S)-3-(5-bromo-2-hydroxy-3-iodophenyl)-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid?

The IUPAC name of (3S)-3-(5-bromo-2-hydroxy-3-iodophenyl)-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid (CID 59046482) is (3S)-3-(5-bromo-2-hydroxy-3-iodophenyl)-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid.

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

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

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

The InChIKey is BHOGXJRDPVCTBB-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H23BrIN5O7/c23-11-3-15(20(35)16(24)4-11)17(6-19(33)34)29-18(32)9-25-21(36)10-1-12(5-13(30)2-10)28-22-26-7-14(31)8-27-22/h1-5,14,17,30-31,35H,6-9H2,(H,25,36)(H,29,32)(H,33,34)(H2,26,27,28)/t17-/m0/s1.

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

(3S)-3-(5-bromo-2-hydroxy-3-iodophenyl)-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid has a molecular weight of 676.26 g/mol, XLogP of 1.26, 8 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(5-bromo-2-hydroxy-3-iodophenyl)-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 59046482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).