(2S)-2-iodo-3-[4-[(2R)-1-oxo-1-[2-(4-phenoxyphenyl)ethylamino]propan-2-yl]oxyphenyl]propanoyl iodide

C26H25I2NO4 — CID 142845108

About (2S)-2-iodo-3-[4-[(2R)-1-oxo-1-[2-(4-phenoxyphenyl)ethylamino]propan-2-yl]oxyphenyl]propanoyl iodide

(2S)-2-iodo-3-[4-[(2R)-1-oxo-1-[2-(4-phenoxyphenyl)ethylamino]propan-2-yl]oxyphenyl]propanoyl iodide (PubChem CID 142845108) has the molecular formula C26H25I2NO4 and a molecular weight of 669.30 g/mol. Its IUPAC name is (2S)-2-iodo-3-[4-[(2R)-1-oxo-1-[2-(4-phenoxyphenyl)ethylamino]propan-2-yl]oxyphenyl]propanoyl iodide.

Molecular Properties

• Compound Name: (2S)-2-iodo-3-[4-[(2R)-1-oxo-1-[2-(4-phenoxyphenyl)ethylamino]propan-2-yl]oxyphenyl]propanoyl iodide
• PubChem CID: 142845108
• Molecular Formula: C26H25I2NO4
• Molecular Weight: 669.30 g/mol
• Exact Mass: 668.99
• IUPAC Name: (2S)-2-iodo-3-[4-[(2R)-1-oxo-1-[2-(4-phenoxyphenyl)ethylamino]propan-2-yl]oxyphenyl]propanoyl iodide
• SMILES: C[C@@H](Oc1ccc(C[C@H](I)C(=O)I)cc1)C(=O)NCCc1ccc(Oc2ccccc2)cc1
• InChI: InChI=1S/C26H25I2NO4/c1-18(32-22-13-9-20(10-14-22)17-24(27)25(28)30)26(31)29-16-15-19-7-11-23(12-8-19)33-21-5-3-2-4-6-21/h2-14,18,24H,15-17H2,1H3,(H,29,31)/t18-,24+/m1/s1
• InChIKey: MZDOTHDTFTVWHC-KOSHJBKYSA-N
• XLogP: 5.91
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.30
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-iodo-3-[4-[(2R)-1-oxo-1-[2-(4-phenoxyphenyl)ethylamino]propan-2-yl]oxyphenyl]propanoyl iodide?

The IUPAC name of (2S)-2-iodo-3-[4-[(2R)-1-oxo-1-[2-(4-phenoxyphenyl)ethylamino]propan-2-yl]oxyphenyl]propanoyl iodide (CID 142845108) is (2S)-2-iodo-3-[4-[(2R)-1-oxo-1-[2-(4-phenoxyphenyl)ethylamino]propan-2-yl]oxyphenyl]propanoyl iodide.

What is the SMILES notation for (2S)-2-iodo-3-[4-[(2R)-1-oxo-1-[2-(4-phenoxyphenyl)ethylamino]propan-2-yl]oxyphenyl]propanoyl iodide?

The canonical SMILES for (2S)-2-iodo-3-[4-[(2R)-1-oxo-1-[2-(4-phenoxyphenyl)ethylamino]propan-2-yl]oxyphenyl]propanoyl iodide is C[C@@H](Oc1ccc(C[C@H](I)C(=O)I)cc1)C(=O)NCCc1ccc(Oc2ccccc2)cc1.

What is the InChIKey of (2S)-2-iodo-3-[4-[(2R)-1-oxo-1-[2-(4-phenoxyphenyl)ethylamino]propan-2-yl]oxyphenyl]propanoyl iodide?

The InChIKey is MZDOTHDTFTVWHC-KOSHJBKYSA-N. The full InChI is InChI=1S/C26H25I2NO4/c1-18(32-22-13-9-20(10-14-22)17-24(27)25(28)30)26(31)29-16-15-19-7-11-23(12-8-19)33-21-5-3-2-4-6-21/h2-14,18,24H,15-17H2,1H3,(H,29,31)/t18-,24+/m1/s1.

What are the key properties of (2S)-2-iodo-3-[4-[(2R)-1-oxo-1-[2-(4-phenoxyphenyl)ethylamino]propan-2-yl]oxyphenyl]propanoyl iodide?

(2S)-2-iodo-3-[4-[(2R)-1-oxo-1-[2-(4-phenoxyphenyl)ethylamino]propan-2-yl]oxyphenyl]propanoyl iodide has a molecular weight of 669.30 g/mol, XLogP of 5.91, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-iodo-3-[4-[(2R)-1-oxo-1-[2-(4-phenoxyphenyl)ethylamino]propan-2-yl]oxyphenyl]propanoyl iodide is sourced from PubChem (CID 142845108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).