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

C21H22ClIN6O6 — CID 10054561

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

(3S)-3-(5-chloro-2-hydroxy-3-iodophenyl)-3-[[2-[[5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]propanoic acid (PubChem CID 10054561) has the molecular formula C21H22ClIN6O6 and a molecular weight of 616.80 g/mol. Its IUPAC name is (3S)-3-(5-chloro-2-hydroxy-3-iodophenyl)-3-[[2-[[5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-(5-chloro-2-hydroxy-3-iodophenyl)-3-[[2-[[5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]propanoic acid
• PubChem CID: 10054561
• Molecular Formula: C21H22ClIN6O6
• Molecular Weight: 616.80 g/mol
• Exact Mass: 616.03
• IUPAC Name: (3S)-3-(5-chloro-2-hydroxy-3-iodophenyl)-3-[[2-[[5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]propanoic acid
• SMILES: O=C(O)C[C@H](NC(=O)CNC(=O)c1cncc(NC2=NCC(O)CN2)c1)c1cc(Cl)cc(I)c1O
• InChI: InChI=1S/C21H22ClIN6O6/c22-11-2-14(19(34)15(23)3-11)16(4-18(32)33)29-17(31)9-25-20(35)10-1-12(6-24-5-10)28-21-26-7-13(30)8-27-21/h1-3,5-6,13,16,30,34H,4,7-9H2,(H,25,35)(H,29,31)(H,32,33)(H2,26,27,28)/t16-/m0/s1
• InChIKey: NJYANYJRXWBRFZ-INIZCTEOSA-N
• XLogP: 0.84
• TPSA: 185.27 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.80
LogP ≤ 5	0.84
H-Bond Donors ≤ 5	7
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-chloro-2-hydroxy-3-iodophenyl)-3-[[2-[[5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]propanoic acid?

The IUPAC name of (3S)-3-(5-chloro-2-hydroxy-3-iodophenyl)-3-[[2-[[5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]propanoic acid (CID 10054561) is (3S)-3-(5-chloro-2-hydroxy-3-iodophenyl)-3-[[2-[[5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]propanoic acid.

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

The canonical SMILES for (3S)-3-(5-chloro-2-hydroxy-3-iodophenyl)-3-[[2-[[5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]propanoic acid is O=C(O)C[C@H](NC(=O)CNC(=O)c1cncc(NC2=NCC(O)CN2)c1)c1cc(Cl)cc(I)c1O.

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

The InChIKey is NJYANYJRXWBRFZ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H22ClIN6O6/c22-11-2-14(19(34)15(23)3-11)16(4-18(32)33)29-17(31)9-25-20(35)10-1-12(6-24-5-10)28-21-26-7-13(30)8-27-21/h1-3,5-6,13,16,30,34H,4,7-9H2,(H,25,35)(H,29,31)(H,32,33)(H2,26,27,28)/t16-/m0/s1.

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

(3S)-3-(5-chloro-2-hydroxy-3-iodophenyl)-3-[[2-[[5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]propanoic acid has a molecular weight of 616.80 g/mol, XLogP of 0.84, 8 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(5-chloro-2-hydroxy-3-iodophenyl)-3-[[2-[[5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 10054561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).