methyl (2S)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoate

C28H25I4N3O8 — CID 54526792

About methyl (2S)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoate

methyl (2S)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoate (PubChem CID 54526792) has the molecular formula C28H25I4N3O8 and a molecular weight of 1039.14 g/mol. Its IUPAC name is methyl (2S)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoate
• PubChem CID: 54526792
• Molecular Formula: C28H25I4N3O8
• Molecular Weight: 1039.14 g/mol
• Exact Mass: 1038.78
• IUPAC Name: methyl (2S)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoate
• SMILES: COC(=O)[C@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)NC(=O)CNC(=O)CNC(=O)OCc1ccccc1
• InChI: InChI=1S/C28H25I4N3O8/c1-41-27(39)22(35-24(37)13-33-23(36)12-34-28(40)42-14-15-5-3-2-4-6-15)9-16-7-20(31)26(21(32)8-16)43-17-10-18(29)25(38)19(30)11-17/h2-8,10-11,22,38H,9,12-14H2,1H3,(H,33,36)(H,34,40)(H,35,37)/t22-/m0/s1
• InChIKey: YTRNBZAVRPWUBD-QFIPXVFZSA-N
• XLogP: 4.85
• TPSA: 152.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	1039.14
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	4
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-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoate?

The IUPAC name of methyl (2S)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoate (CID 54526792) is methyl (2S)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoate.

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

The canonical SMILES for methyl (2S)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoate is COC(=O)[C@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)NC(=O)CNC(=O)CNC(=O)OCc1ccccc1.

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

The InChIKey is YTRNBZAVRPWUBD-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H25I4N3O8/c1-41-27(39)22(35-24(37)13-33-23(36)12-34-28(40)42-14-15-5-3-2-4-6-15)9-16-7-20(31)26(21(32)8-16)43-17-10-18(29)25(38)19(30)11-17/h2-8,10-11,22,38H,9,12-14H2,1H3,(H,33,36)(H,34,40)(H,35,37)/t22-/m0/s1.

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

methyl (2S)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoate has a molecular weight of 1039.14 g/mol, XLogP of 4.85, 12 rotatable bonds, 4 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-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoate is sourced from PubChem (CID 54526792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).