[2-(2,3-dimethylanilino)-2-oxoethyl] (2S)-3-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)butanoate

C23H20I4N2O5 — CID 99657508

IUPAC[2-(2,3-dimethylanilino)-2-oxoethyl] (2S)-3-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)butanoate
SMILESCc1cccc(NC(=O)COC(=O)[C@H](C(C)C)N2C(=O)c3c(I)c(I)c(I)c(I)c3C2=O)c1C
InChIInChI=1S/C23H20I4N2O5/c1-9(2)20(23(33)34-8-13(30)28-12-7-5-6-10(3)11(12)4)29-21(31)14-15(22(29)32)17(25)19(27)18(26)16(14)24/h5-7,9,20H,8H2,1-4H3,(H,28,30)/t20-/m0/s1
InChIKeyAETKGNYWDJKGMK-FQEVSTJZSA-N
MW912.04 g/mol
LogP5.52
Rot. Bonds6

About [2-(2,3-dimethylanilino)-2-oxoethyl] (2S)-3-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)butanoate

[2-(2,3-dimethylanilino)-2-oxoethyl] (2S)-3-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)butanoate (PubChem CID 99657508) has the molecular formula C23H20I4N2O5 and a molecular weight of 912.04 g/mol. Its IUPAC name is [2-(2,3-dimethylanilino)-2-oxoethyl] (2S)-3-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)butanoate.

Molecular Properties

Compound Name[2-(2,3-dimethylanilino)-2-oxoethyl] (2S)-3-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)butanoate
PubChem CID99657508
Molecular FormulaC23H20I4N2O5
Molecular Weight912.04 g/mol
Exact Mass911.76
IUPAC Name[2-(2,3-dimethylanilino)-2-oxoethyl] (2S)-3-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)butanoate
SMILESCc1cccc(NC(=O)COC(=O)[C@H](C(C)C)N2C(=O)c3c(I)c(I)c(I)c(I)c3C2=O)c1C
InChIInChI=1S/C23H20I4N2O5/c1-9(2)20(23(33)34-8-13(30)28-12-7-5-6-10(3)11(12)4)29-21(31)14-15(22(29)32)17(25)19(27)18(26)16(14)24/h5-7,9,20H,8H2,1-4H3,(H,28,30)/t20-/m0/s1
InChIKeyAETKGNYWDJKGMK-FQEVSTJZSA-N
XLogP5.52
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500912.04
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 5134216
[2-(2-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)butanoate
CID 99657403
[2-(2,5-dimethylanilino)-2-oxoethyl] (2S)-3-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)butanoate
CID 99657338
[2-(2,3-dimethylanilino)-2-oxoethyl] (2R)-2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbutanoate
CID 21175044
[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
[2-(2-fluoroanilino)-2-oxoethyl] (2R)-4-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)pentanoate
CID 99655877
[2-(2-fluoroanilino)-2-oxoethyl] (2S)-4-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)pentanoate
CID 99655875
[2-(2,3-dimethylanilino)-2-oxoethyl] 3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate
CID 5205803
[2-(2,3-dimethylanilino)-2-oxoethyl] (2R)-2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
CID 11945583
[2-(2,3-dimethylanilino)-2-oxoethyl] (2R)-2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
CID 11945581
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (2S)-4-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)pentanoate
CID 99657322
[2-(2-ethylanilino)-2-oxoethyl] 2-[1-[2-(2-ethylanilino)-2-oxoethoxy]-3-methyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate
CID 4533167

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dimethylanilino)-2-oxoethyl] (2S)-3-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)butanoate?
The IUPAC name of [2-(2,3-dimethylanilino)-2-oxoethyl] (2S)-3-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)butanoate (CID 99657508) is [2-(2,3-dimethylanilino)-2-oxoethyl] (2S)-3-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)butanoate.
What is the SMILES notation for [2-(2,3-dimethylanilino)-2-oxoethyl] (2S)-3-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)butanoate?
The canonical SMILES for [2-(2,3-dimethylanilino)-2-oxoethyl] (2S)-3-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)butanoate is Cc1cccc(NC(=O)COC(=O)[C@H](C(C)C)N2C(=O)c3c(I)c(I)c(I)c(I)c3C2=O)c1C.
What is the InChIKey of [2-(2,3-dimethylanilino)-2-oxoethyl] (2S)-3-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)butanoate?
The InChIKey is AETKGNYWDJKGMK-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H20I4N2O5/c1-9(2)20(23(33)34-8-13(30)28-12-7-5-6-10(3)11(12)4)29-21(31)14-15(22(29)32)17(25)19(27)18(26)16(14)24/h5-7,9,20H,8H2,1-4H3,(H,28,30)/t20-/m0/s1.
What are the key properties of [2-(2,3-dimethylanilino)-2-oxoethyl] (2S)-3-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)butanoate?
[2-(2,3-dimethylanilino)-2-oxoethyl] (2S)-3-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)butanoate has a molecular weight of 912.04 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dimethylanilino)-2-oxoethyl] (2S)-3-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)butanoate is sourced from PubChem (CID 99657508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).