(2R)-3-[4-[4-[(2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoyl]oxyphenoxy]phenyl]-2-(diiodoamino)-2-iodopropanoic acid

C30H22I6N2O7 — CID 54024265

About (2R)-3-[4-[4-[(2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoyl]oxyphenoxy]phenyl]-2-(diiodoamino)-2-iodopropanoic acid

(2R)-3-[4-[4-[(2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoyl]oxyphenoxy]phenyl]-2-(diiodoamino)-2-iodopropanoic acid (PubChem CID 54024265) has the molecular formula C30H22I6N2O7 and a molecular weight of 1283.94 g/mol. Its IUPAC name is (2R)-3-[4-[4-[(2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoyl]oxyphenoxy]phenyl]-2-(diiodoamino)-2-iodopropanoic acid.

Molecular Properties

• Compound Name: (2R)-3-[4-[4-[(2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoyl]oxyphenoxy]phenyl]-2-(diiodoamino)-2-iodopropanoic acid
• PubChem CID: 54024265
• Molecular Formula: C30H22I6N2O7
• Molecular Weight: 1283.94 g/mol
• Exact Mass: 1283.57
• IUPAC Name: (2R)-3-[4-[4-[(2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoyl]oxyphenoxy]phenyl]-2-(diiodoamino)-2-iodopropanoic acid
• SMILES: N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)Oc1ccc(Oc2ccc(C[C@@](I)(C(=O)O)N(I)I)cc2)cc1
• InChI: InChI=1S/C30H22I6N2O7/c31-22-14-21(9-10-26(22)39)44-27-23(32)11-17(12-24(27)33)13-25(37)28(40)45-20-7-5-19(6-8-20)43-18-3-1-16(2-4-18)15-30(34,29(41)42)38(35)36/h1-12,14,25,39H,13,15,37H2,(H,41,42)/t25-,30-/m0/s1
• InChIKey: LBBOBPWZJUQUHK-QCDSWUKFSA-N
• XLogP: 9.03
• TPSA: 131.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1283.94
LogP ≤ 5	9.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[4-[4-[(2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoyl]oxyphenoxy]phenyl]-2-(diiodoamino)-2-iodopropanoic acid?

The IUPAC name of (2R)-3-[4-[4-[(2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoyl]oxyphenoxy]phenyl]-2-(diiodoamino)-2-iodopropanoic acid (CID 54024265) is (2R)-3-[4-[4-[(2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoyl]oxyphenoxy]phenyl]-2-(diiodoamino)-2-iodopropanoic acid.

What is the SMILES notation for (2R)-3-[4-[4-[(2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoyl]oxyphenoxy]phenyl]-2-(diiodoamino)-2-iodopropanoic acid?

The canonical SMILES for (2R)-3-[4-[4-[(2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoyl]oxyphenoxy]phenyl]-2-(diiodoamino)-2-iodopropanoic acid is N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)Oc1ccc(Oc2ccc(C[C@@](I)(C(=O)O)N(I)I)cc2)cc1.

What is the InChIKey of (2R)-3-[4-[4-[(2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoyl]oxyphenoxy]phenyl]-2-(diiodoamino)-2-iodopropanoic acid?

The InChIKey is LBBOBPWZJUQUHK-QCDSWUKFSA-N. The full InChI is InChI=1S/C30H22I6N2O7/c31-22-14-21(9-10-26(22)39)44-27-23(32)11-17(12-24(27)33)13-25(37)28(40)45-20-7-5-19(6-8-20)43-18-3-1-16(2-4-18)15-30(34,29(41)42)38(35)36/h1-12,14,25,39H,13,15,37H2,(H,41,42)/t25-,30-/m0/s1.

What are the key properties of (2R)-3-[4-[4-[(2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoyl]oxyphenoxy]phenyl]-2-(diiodoamino)-2-iodopropanoic acid?

(2R)-3-[4-[4-[(2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoyl]oxyphenoxy]phenyl]-2-(diiodoamino)-2-iodopropanoic acid has a molecular weight of 1283.94 g/mol, XLogP of 9.03, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[4-[4-[(2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoyl]oxyphenoxy]phenyl]-2-(diiodoamino)-2-iodopropanoic acid is sourced from PubChem (CID 54024265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).