[2-oxo-2-(2-propan-2-ylanilino)ethyl] (2R)-4-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)pentanoate

C25H24I4N2O5 — CID 99655861

About [2-oxo-2-(2-propan-2-ylanilino)ethyl] (2R)-4-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)pentanoate

[2-oxo-2-(2-propan-2-ylanilino)ethyl] (2R)-4-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)pentanoate (PubChem CID 99655861) has the molecular formula C25H24I4N2O5 and a molecular weight of 940.09 g/mol. Its IUPAC name is [2-oxo-2-(2-propan-2-ylanilino)ethyl] (2R)-4-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)pentanoate.

Molecular Properties

• Compound Name: [2-oxo-2-(2-propan-2-ylanilino)ethyl] (2R)-4-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)pentanoate
• PubChem CID: 99655861
• Molecular Formula: C25H24I4N2O5
• Molecular Weight: 940.09 g/mol
• Exact Mass: 939.79
• IUPAC Name: [2-oxo-2-(2-propan-2-ylanilino)ethyl] (2R)-4-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)pentanoate
• SMILES: CC(C)C[C@H](C(=O)OCC(=O)Nc1ccccc1C(C)C)N1C(=O)c2c(I)c(I)c(I)c(I)c2C1=O
• InChI: InChI=1S/C25H24I4N2O5/c1-11(2)9-15(25(35)36-10-16(32)30-14-8-6-5-7-13(14)12(3)4)31-23(33)17-18(24(31)34)20(27)22(29)21(28)19(17)26/h5-8,11-12,15H,9-10H2,1-4H3,(H,30,32)/t15-/m1/s1
• InChIKey: SFFFVLXHWHKZKV-OAHLLOKOSA-N
• XLogP: 6.42
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	940.09
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-propan-2-ylanilino)ethyl] (2R)-4-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)pentanoate?

The IUPAC name of [2-oxo-2-(2-propan-2-ylanilino)ethyl] (2R)-4-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)pentanoate (CID 99655861) is [2-oxo-2-(2-propan-2-ylanilino)ethyl] (2R)-4-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)pentanoate.

What is the SMILES notation for [2-oxo-2-(2-propan-2-ylanilino)ethyl] (2R)-4-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)pentanoate?

The canonical SMILES for [2-oxo-2-(2-propan-2-ylanilino)ethyl] (2R)-4-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)pentanoate is CC(C)C[C@H](C(=O)OCC(=O)Nc1ccccc1C(C)C)N1C(=O)c2c(I)c(I)c(I)c(I)c2C1=O.

What is the InChIKey of [2-oxo-2-(2-propan-2-ylanilino)ethyl] (2R)-4-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)pentanoate?

The InChIKey is SFFFVLXHWHKZKV-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H24I4N2O5/c1-11(2)9-15(25(35)36-10-16(32)30-14-8-6-5-7-13(14)12(3)4)31-23(33)17-18(24(31)34)20(27)22(29)21(28)19(17)26/h5-8,11-12,15H,9-10H2,1-4H3,(H,30,32)/t15-/m1/s1.

What are the key properties of [2-oxo-2-(2-propan-2-ylanilino)ethyl] (2R)-4-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)pentanoate?

[2-oxo-2-(2-propan-2-ylanilino)ethyl] (2R)-4-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)pentanoate has a molecular weight of 940.09 g/mol, XLogP of 6.42, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-(2-propan-2-ylanilino)ethyl] (2R)-4-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)pentanoate is sourced from PubChem (CID 99655861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).