methyl (2S)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-[[2-(2-oxo-2-piperazin-1-ylethoxy)acetyl]amino]propanoate

C24H25I4N3O7 — CID 22861981

About methyl (2S)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-[[2-(2-oxo-2-piperazin-1-ylethoxy)acetyl]amino]propanoate

methyl (2S)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-[[2-(2-oxo-2-piperazin-1-ylethoxy)acetyl]amino]propanoate (PubChem CID 22861981) has the molecular formula C24H25I4N3O7 and a molecular weight of 975.09 g/mol. Its IUPAC name is methyl (2S)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-[[2-(2-oxo-2-piperazin-1-ylethoxy)acetyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-[[2-(2-oxo-2-piperazin-1-ylethoxy)acetyl]amino]propanoate
• PubChem CID: 22861981
• Molecular Formula: C24H25I4N3O7
• Molecular Weight: 975.09 g/mol
• Exact Mass: 974.79
• IUPAC Name: methyl (2S)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-[[2-(2-oxo-2-piperazin-1-ylethoxy)acetyl]amino]propanoate
• SMILES: COC(=O)[C@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)NC(=O)COCC(=O)N1CCNCC1
• InChI: InChI=1S/C24H25I4N3O7/c1-36-24(35)19(30-20(32)11-37-12-21(33)31-4-2-29-3-5-31)8-13-6-17(27)23(18(28)7-13)38-14-9-15(25)22(34)16(26)10-14/h6-7,9-10,19,29,34H,2-5,8,11-12H2,1H3,(H,30,32)/t19-/m0/s1
• InChIKey: SESWZNPIOZNFTP-IBGZPJMESA-N
• XLogP: 3.25
• TPSA: 126.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	975.09
LogP ≤ 5	3.25
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 (2S)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-[[2-(2-oxo-2-piperazin-1-ylethoxy)acetyl]amino]propanoate?

The IUPAC name of methyl (2S)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-[[2-(2-oxo-2-piperazin-1-ylethoxy)acetyl]amino]propanoate (CID 22861981) is methyl (2S)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-[[2-(2-oxo-2-piperazin-1-ylethoxy)acetyl]amino]propanoate.

What is the SMILES notation for methyl (2S)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-[[2-(2-oxo-2-piperazin-1-ylethoxy)acetyl]amino]propanoate?

The canonical SMILES for methyl (2S)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-[[2-(2-oxo-2-piperazin-1-ylethoxy)acetyl]amino]propanoate is COC(=O)[C@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)NC(=O)COCC(=O)N1CCNCC1.

What is the InChIKey of methyl (2S)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-[[2-(2-oxo-2-piperazin-1-ylethoxy)acetyl]amino]propanoate?

The InChIKey is SESWZNPIOZNFTP-IBGZPJMESA-N. The full InChI is InChI=1S/C24H25I4N3O7/c1-36-24(35)19(30-20(32)11-37-12-21(33)31-4-2-29-3-5-31)8-13-6-17(27)23(18(28)7-13)38-14-9-15(25)22(34)16(26)10-14/h6-7,9-10,19,29,34H,2-5,8,11-12H2,1H3,(H,30,32)/t19-/m0/s1.

What are the key properties of methyl (2S)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-[[2-(2-oxo-2-piperazin-1-ylethoxy)acetyl]amino]propanoate?

methyl (2S)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-[[2-(2-oxo-2-piperazin-1-ylethoxy)acetyl]amino]propanoate has a molecular weight of 975.09 g/mol, XLogP of 3.25, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-[[2-(2-oxo-2-piperazin-1-ylethoxy)acetyl]amino]propanoate is sourced from PubChem (CID 22861981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).