[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate

C23H26N2O6 — CID 24980920

IUPAC[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate
SMILESCC(=O)C(Cc1ccccc1)NC(=O)COC(=O)CCN1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C23H26N2O6/c1-15(26)19(13-16-7-3-2-4-8-16)24-20(27)14-31-21(28)11-12-25-22(29)17-9-5-6-10-18(17)23(25)30/h2-8,17-19H,9-14H2,1H3,(H,24,27)
InChIKeyHJZJGNUXRCXQFE-UHFFFAOYSA-N
MW426.47 g/mol
LogP1.19
Rot. Bonds9

About [2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate

[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate (PubChem CID 24980920) has the molecular formula C23H26N2O6 and a molecular weight of 426.47 g/mol. Its IUPAC name is [2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate
PubChem CID24980920
Molecular FormulaC23H26N2O6
Molecular Weight426.47 g/mol
Exact Mass426.18
IUPAC Name[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate
SMILESCC(=O)C(Cc1ccccc1)NC(=O)COC(=O)CCN1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C23H26N2O6/c1-15(26)19(13-16-7-3-2-4-8-16)24-20(27)14-31-21(28)11-12-25-22(29)17-9-5-6-10-18(17)23(25)30/h2-8,17-19H,9-14H2,1H3,(H,24,27)
InChIKeyHJZJGNUXRCXQFE-UHFFFAOYSA-N
XLogP1.19
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate with MolForge

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Related Compounds

1-(2-Phenylacetyl)-L-prolylglycine ethy ester
CID 180496
Isaridin E
CID 16680915
[2-[(4-Methylphenyl)methylamino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
CID 4788365
(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-acetic acid 1-cyclohexylcarbamoyl-ethyl ester
CID 6487552
[(S)-1-((R)-1-Phenyl-ethylaminooxalyl)-pentyl]-carbamic acid (S)-4,4-dimethyl-2-oxo-pyrrolidin-3-yl ester
CID 11502586
7-Benzyl-11,14-dimethyl-16-(2-methylpropyl)-10,13-di(propan-2-yl)-17-oxa-1,5,8,11,14-pentazabicyclo[17.3.0]docosane-2,6,9,12,15,18-hexone
CID 44715312
Desmethylisaridin E
CID 71745526
Leualacin C
CID 101631310
(2R,5S,8S,11S)-11-benzyl-10-methyl-2,5,8-tris(2-methylpropyl)-1,7-dioxa-4,10,13-triazacyclohexadecane-3,6,9,12,16-pentone
CID 9808206
Pseudodestruxin A
CID 10078314
Aureobasidin G
CID 3080245
Cotransin
CID 25068231

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate?
The IUPAC name of [2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate (CID 24980920) is [2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate.
What is the SMILES notation for [2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate?
The canonical SMILES for [2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate is CC(=O)C(Cc1ccccc1)NC(=O)COC(=O)CCN1C(=O)C2CC=CCC2C1=O.
What is the InChIKey of [2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate?
The InChIKey is HJZJGNUXRCXQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O6/c1-15(26)19(13-16-7-3-2-4-8-16)24-20(27)14-31-21(28)11-12-25-22(29)17-9-5-6-10-18(17)23(25)30/h2-8,17-19H,9-14H2,1H3,(H,24,27).
What are the key properties of [2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate?
[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate has a molecular weight of 426.47 g/mol, XLogP of 1.19, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate is sourced from PubChem (CID 24980920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).