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

C22H24ClIN6O6 — CID 10009195

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

(3S)-3-[[2-[[3-amino-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]-3-(5-chloro-2-hydroxy-3-iodophenyl)propanoic acid (PubChem CID 10009195) has the molecular formula C22H24ClIN6O6 and a molecular weight of 630.83 g/mol. Its IUPAC name is (3S)-3-[[2-[[3-amino-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]-3-(5-chloro-2-hydroxy-3-iodophenyl)propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[2-[[3-amino-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]-3-(5-chloro-2-hydroxy-3-iodophenyl)propanoic acid
• PubChem CID: 10009195
• Molecular Formula: C22H24ClIN6O6
• Molecular Weight: 630.83 g/mol
• Exact Mass: 630.05
• IUPAC Name: (3S)-3-[[2-[[3-amino-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]-3-(5-chloro-2-hydroxy-3-iodophenyl)propanoic acid
• SMILES: Nc1cc(NC2=NCC(O)CN2)cc(C(=O)NCC(=O)N[C@@H](CC(=O)O)c2cc(Cl)cc(I)c2O)c1
• InChI: InChI=1S/C22H24ClIN6O6/c23-11-3-15(20(35)16(24)4-11)17(6-19(33)34)30-18(32)9-26-21(36)10-1-12(25)5-13(2-10)29-22-27-7-14(31)8-28-22/h1-5,14,17,31,35H,6-9,25H2,(H,26,36)(H,30,32)(H,33,34)(H2,27,28,29)/t17-/m0/s1
• InChIKey: ANPKMPZUZYQLPH-KRWDZBQOSA-N
• XLogP: 1.03
• TPSA: 198.40 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	630.83
LogP ≤ 5	1.03
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': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3S)-3-[[2-[[3-amino-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]-3-(5-chloro-2-hydroxy-3-iodophenyl)propanoic acid (CID 10009195) is (3S)-3-[[2-[[3-amino-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]-3-(5-chloro-2-hydroxy-3-iodophenyl)propanoic acid.

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

The canonical SMILES for (3S)-3-[[2-[[3-amino-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]-3-(5-chloro-2-hydroxy-3-iodophenyl)propanoic acid is Nc1cc(NC2=NCC(O)CN2)cc(C(=O)NCC(=O)N[C@@H](CC(=O)O)c2cc(Cl)cc(I)c2O)c1.

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

The InChIKey is ANPKMPZUZYQLPH-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H24ClIN6O6/c23-11-3-15(20(35)16(24)4-11)17(6-19(33)34)30-18(32)9-26-21(36)10-1-12(25)5-13(2-10)29-22-27-7-14(31)8-28-22/h1-5,14,17,31,35H,6-9,25H2,(H,26,36)(H,30,32)(H,33,34)(H2,27,28,29)/t17-/m0/s1.

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

(3S)-3-[[2-[[3-amino-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]-3-(5-chloro-2-hydroxy-3-iodophenyl)propanoic acid has a molecular weight of 630.83 g/mol, XLogP of 1.03, 8 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[2-[[3-amino-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]-3-(5-chloro-2-hydroxy-3-iodophenyl)propanoic acid is sourced from PubChem (CID 10009195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).