[2-(4-methylanilino)-2-oxoethyl] 2-[(2R)-1-[2-(4-methylanilino)-2-oxoethoxy]-1-oxopropan-2-yl]-1,3-dioxoisoindole-5-carboxylate

C30H27N3O8 — CID 7905146

IUPAC[2-(4-methylanilino)-2-oxoethyl] 2-[(2R)-1-[2-(4-methylanilino)-2-oxoethoxy]-1-oxopropan-2-yl]-1,3-dioxoisoindole-5-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N([C@H](C)C(=O)OCC(=O)Nc2ccc(C)cc2)C3=O)cc1
InChIInChI=1S/C30H27N3O8/c1-17-4-9-21(10-5-17)31-25(34)15-40-29(38)19(3)33-27(36)23-13-8-20(14-24(23)28(33)37)30(39)41-16-26(35)32-22-11-6-18(2)7-12-22/h4-14,19H,15-16H2,1-3H3,(H,31,34)(H,32,35)/t19-/m1/s1
InChIKeyFMXYQIJJYGGWPU-LJQANCHMSA-N
MW557.56 g/mol
LogP3.27
Rot. Bonds9

About [2-(4-methylanilino)-2-oxoethyl] 2-[(2R)-1-[2-(4-methylanilino)-2-oxoethoxy]-1-oxopropan-2-yl]-1,3-dioxoisoindole-5-carboxylate

[2-(4-methylanilino)-2-oxoethyl] 2-[(2R)-1-[2-(4-methylanilino)-2-oxoethoxy]-1-oxopropan-2-yl]-1,3-dioxoisoindole-5-carboxylate (PubChem CID 7905146) has the molecular formula C30H27N3O8 and a molecular weight of 557.56 g/mol. Its IUPAC name is [2-(4-methylanilino)-2-oxoethyl] 2-[(2R)-1-[2-(4-methylanilino)-2-oxoethoxy]-1-oxopropan-2-yl]-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-(4-methylanilino)-2-oxoethyl] 2-[(2R)-1-[2-(4-methylanilino)-2-oxoethoxy]-1-oxopropan-2-yl]-1,3-dioxoisoindole-5-carboxylate
PubChem CID7905146
Molecular FormulaC30H27N3O8
Molecular Weight557.56 g/mol
Exact Mass557.18
IUPAC Name[2-(4-methylanilino)-2-oxoethyl] 2-[(2R)-1-[2-(4-methylanilino)-2-oxoethoxy]-1-oxopropan-2-yl]-1,3-dioxoisoindole-5-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N([C@H](C)C(=O)OCC(=O)Nc2ccc(C)cc2)C3=O)cc1
InChIInChI=1S/C30H27N3O8/c1-17-4-9-21(10-5-17)31-25(34)15-40-29(38)19(3)33-27(36)23-13-8-20(14-24(23)28(33)37)30(39)41-16-26(35)32-22-11-6-18(2)7-12-22/h4-14,19H,15-16H2,1-3H3,(H,31,34)(H,32,35)/t19-/m1/s1
InChIKeyFMXYQIJJYGGWPU-LJQANCHMSA-N
XLogP3.27
TPSA148.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.56
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [2-(4-methylanilino)-2-oxoethyl] 2-[(2R)-1-[2-(4-methylanilino)-2-oxoethoxy]-1-oxopropan-2-yl]-1,3-dioxoisoindole-5-carboxylate with MolForge

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Related Compounds

[2-(4-methoxyanilino)-2-oxoethyl] 2-[(2S)-1-[2-(4-methoxyanilino)-2-oxoethoxy]-1-oxopropan-2-yl]-1,3-dioxoisoindole-5-carboxylate
CID 7905163
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(2S)-1-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-1-oxopropan-2-yl]-1,3-dioxoisoindole-5-carboxylate
CID 99656935
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(2R)-1-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-1-oxopropan-2-yl]-1,3-dioxoisoindole-5-carboxylate
CID 99656936
[2-(4-methylanilino)-2-oxoethyl] 2-[1-[2-(4-methylanilino)-2-oxoethoxy]-1-oxo-3-phenylpropan-2-yl]-1,3-dioxoisoindole-5-carboxylate
CID 3642268
[2-(4-methoxyanilino)-2-oxoethyl] 2-[(2S)-1-[2-(4-methoxyanilino)-2-oxoethoxy]-3-methyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate
CID 98431410
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 1,3-dioxo-2-[(2S)-1-oxo-1-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]propan-2-yl]isoindole-5-carboxylate
CID 99656995
[2-(4-methylanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1179094
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 55378773
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 4857890
[2-(4-methylanilino)-2-oxoethyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 2490989
[2-(4-methylanilino)-2-oxoethyl] 3-hydroxy-4-methylbenzoate
CID 17423458
[2-(4-tert-butylanilino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2453898

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 2-[(2R)-1-[2-(4-methylanilino)-2-oxoethoxy]-1-oxopropan-2-yl]-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 2-[(2R)-1-[2-(4-methylanilino)-2-oxoethoxy]-1-oxopropan-2-yl]-1,3-dioxoisoindole-5-carboxylate (CID 7905146) is [2-(4-methylanilino)-2-oxoethyl] 2-[(2R)-1-[2-(4-methylanilino)-2-oxoethoxy]-1-oxopropan-2-yl]-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [2-(4-methylanilino)-2-oxoethyl] 2-[(2R)-1-[2-(4-methylanilino)-2-oxoethoxy]-1-oxopropan-2-yl]-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [2-(4-methylanilino)-2-oxoethyl] 2-[(2R)-1-[2-(4-methylanilino)-2-oxoethoxy]-1-oxopropan-2-yl]-1,3-dioxoisoindole-5-carboxylate is Cc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N([C@H](C)C(=O)OCC(=O)Nc2ccc(C)cc2)C3=O)cc1.
What is the InChIKey of [2-(4-methylanilino)-2-oxoethyl] 2-[(2R)-1-[2-(4-methylanilino)-2-oxoethoxy]-1-oxopropan-2-yl]-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is FMXYQIJJYGGWPU-LJQANCHMSA-N. The full InChI is InChI=1S/C30H27N3O8/c1-17-4-9-21(10-5-17)31-25(34)15-40-29(38)19(3)33-27(36)23-13-8-20(14-24(23)28(33)37)30(39)41-16-26(35)32-22-11-6-18(2)7-12-22/h4-14,19H,15-16H2,1-3H3,(H,31,34)(H,32,35)/t19-/m1/s1.
What are the key properties of [2-(4-methylanilino)-2-oxoethyl] 2-[(2R)-1-[2-(4-methylanilino)-2-oxoethoxy]-1-oxopropan-2-yl]-1,3-dioxoisoindole-5-carboxylate?
[2-(4-methylanilino)-2-oxoethyl] 2-[(2R)-1-[2-(4-methylanilino)-2-oxoethoxy]-1-oxopropan-2-yl]-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 557.56 g/mol, XLogP of 3.27, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylanilino)-2-oxoethyl] 2-[(2R)-1-[2-(4-methylanilino)-2-oxoethoxy]-1-oxopropan-2-yl]-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 7905146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).