[2-[(1,1-Dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate

C25H26N2O7S — CID 2999438

IUPAC[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
SMILESCCN(C1CCS(=O)(=O)C1)C(=O)COC(=O)C(CC2=CC=CC=C2)N3C(=O)C4=CC=CC=C4C3=O
InChIInChI=1S/C25H26N2O7S/c1-2-26(18-12-13-35(32,33)16-18)22(28)15-34-25(31)21(14-17-8-4-3-5-9-17)27-23(29)19-10-6-7-11-20(19)24(27)30/h3-11,18,21H,2,12-16H2,1H3
InChIKeyHOTLYXHKNGRNLG-UHFFFAOYSA-N
MW498.50 g/mol
LogP2.30
Rot. Bonds9

About [2-[(1,1-Dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate

[2-[(1,1-Dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate (PubChem CID 2999438) has the molecular formula C25H26N2O7S and a molecular weight of 498.50 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate.

Molecular Properties

Compound Name[2-[(1,1-Dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
PubChem CID2999438
Molecular FormulaC25H26N2O7S
Molecular Weight498.50 g/mol
Exact Mass498.15
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
SMILESCCN(C1CCS(=O)(=O)C1)C(=O)COC(=O)C(CC2=CC=CC=C2)N3C(=O)C4=CC=CC=C4C3=O
InChIInChI=1S/C25H26N2O7S/c1-2-26(18-12-13-35(32,33)16-18)22(28)15-34-25(31)21(14-17-8-4-3-5-9-17)27-23(29)19-10-6-7-11-20(19)24(27)30/h3-11,18,21H,2,12-16H2,1H3
InChIKeyHOTLYXHKNGRNLG-UHFFFAOYSA-N
XLogP2.30
TPSA127.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity914

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.50
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[(phenylcarbonyl)amino]tetrahydrothiophen-3-yl 4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)butanoate
CID 4563378
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 2412102
methyl 4-({[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-4-(methylsulfonyl)butanoyl]oxy}methyl)benzoate
CID 2959241
(2-Oxooxolan-3-yl) 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 3986768
Phenacyl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2875817
[2-[Benzyl(methyl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 4131655
Acetic acid, (1,3-dioxo-1,3-dihydroisoindol-2-yl)-, 4-methoxycarbonylaminotetrahydrothiophen-3-yl ester
CID 3239854
2-(3,4-dimethylphenyl)-2-oxoethyl 2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-4-(methylsulfanyl)butanoate
CID 2925115
[2-[(1,1-Dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 2998867
[2-[(1,1-Dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 4855901
2-(4-chlorophenyl)-2-oxoethyl 2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-4-(methylsulfonyl)butanoate
CID 3796430
2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 16305001

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-Dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The IUPAC name of [2-[(1,1-Dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate (CID 2999438) is [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate.
What is the SMILES notation for [2-[(1,1-Dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The canonical SMILES for [2-[(1,1-Dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate is CCN(C1CCS(=O)(=O)C1)C(=O)COC(=O)C(CC2=CC=CC=C2)N3C(=O)C4=CC=CC=C4C3=O.
What is the InChIKey of [2-[(1,1-Dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The InChIKey is HOTLYXHKNGRNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O7S/c1-2-26(18-12-13-35(32,33)16-18)22(28)15-34-25(31)21(14-17-8-4-3-5-9-17)27-23(29)19-10-6-7-11-20(19)24(27)30/h3-11,18,21H,2,12-16H2,1H3.
What are the key properties of [2-[(1,1-Dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
[2-[(1,1-Dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate has a molecular weight of 498.50 g/mol, XLogP of 2.30, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-Dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate is sourced from PubChem (CID 2999438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).