methyl 2-[bis(2-aminoacetyl)amino]-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate;hydrochloride

C20H20ClI4N3O6 — CID 88503023

About methyl 2-[bis(2-aminoacetyl)amino]-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate;hydrochloride

methyl 2-[bis(2-aminoacetyl)amino]-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate;hydrochloride (PubChem CID 88503023) has the molecular formula C20H20ClI4N3O6 and a molecular weight of 941.46 g/mol. Its IUPAC name is methyl 2-[bis(2-aminoacetyl)amino]-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate;hydrochloride.

Molecular Properties

• Compound Name: methyl 2-[bis(2-aminoacetyl)amino]-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate;hydrochloride
• PubChem CID: 88503023
• Molecular Formula: C20H20ClI4N3O6
• Molecular Weight: 941.46 g/mol
• Exact Mass: 940.72
• IUPAC Name: methyl 2-[bis(2-aminoacetyl)amino]-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate;hydrochloride
• SMILES: COC(=O)C(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)N(C(=O)CN)C(=O)CN.Cl
• InChI: InChI=1S/C20H19I4N3O6.ClH/c1-32-20(31)15(27(16(28)7-25)17(29)8-26)4-9-2-13(23)19(14(24)3-9)33-10-5-11(21)18(30)12(22)6-10;/h2-3,5-6,15,30H,4,7-8,25-26H2,1H3;1H
• InChIKey: KZJKMDDXONIGFS-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 145.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	941.46
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[bis(2-aminoacetyl)amino]-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate;hydrochloride?

The IUPAC name of methyl 2-[bis(2-aminoacetyl)amino]-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate;hydrochloride (CID 88503023) is methyl 2-[bis(2-aminoacetyl)amino]-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate;hydrochloride.

What is the SMILES notation for methyl 2-[bis(2-aminoacetyl)amino]-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate;hydrochloride?

The canonical SMILES for methyl 2-[bis(2-aminoacetyl)amino]-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate;hydrochloride is COC(=O)C(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)N(C(=O)CN)C(=O)CN.Cl.

What is the InChIKey of methyl 2-[bis(2-aminoacetyl)amino]-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate;hydrochloride?

The InChIKey is KZJKMDDXONIGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19I4N3O6.ClH/c1-32-20(31)15(27(16(28)7-25)17(29)8-26)4-9-2-13(23)19(14(24)3-9)33-10-5-11(21)18(30)12(22)6-10;/h2-3,5-6,15,30H,4,7-8,25-26H2,1H3;1H.

What are the key properties of methyl 2-[bis(2-aminoacetyl)amino]-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate;hydrochloride?

methyl 2-[bis(2-aminoacetyl)amino]-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate;hydrochloride has a molecular weight of 941.46 g/mol, XLogP of 3.38, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[bis(2-aminoacetyl)amino]-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate;hydrochloride is sourced from PubChem (CID 88503023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).