[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate

C26H28N2O8S — CID 2498030

IUPAC[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate
SMILESCCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)OCC(=O)N(CC)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C26H28N2O8S/c1-3-27(18-11-12-37(33,34)16-18)23(29)15-36-26(32)21-13-17(9-10-22(21)35-4-2)14-28-24(30)19-7-5-6-8-20(19)25(28)31/h5-10,13,18H,3-4,11-12,14-16H2,1-2H3/t18-/m1/s1
InChIKeyYHTZXXJUOJHXBJ-GOSISDBHSA-N
MW528.58 g/mol
LogP2.07
Rot. Bonds9

About [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate

[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate (PubChem CID 2498030) has the molecular formula C26H28N2O8S and a molecular weight of 528.58 g/mol. Its IUPAC name is [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate.

Molecular Properties

Compound Name[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate
PubChem CID2498030
Molecular FormulaC26H28N2O8S
Molecular Weight528.58 g/mol
Exact Mass528.16
IUPAC Name[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate
SMILESCCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)OCC(=O)N(CC)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C26H28N2O8S/c1-3-27(18-11-12-37(33,34)16-18)23(29)15-36-26(32)21-13-17(9-10-22(21)35-4-2)14-28-24(30)19-7-5-6-8-20(19)25(28)31/h5-10,13,18H,3-4,11-12,14-16H2,1-2H3/t18-/m1/s1
InChIKeyYHTZXXJUOJHXBJ-GOSISDBHSA-N
XLogP2.07
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.58
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-hydroxybenzoate
CID 7484860
[2-(2-methoxyphenyl)-2-oxoethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate
CID 35874107
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-ethoxy-4-propoxybenzoate
CID 55326224
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 26004725
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-ethoxybenzoate
CID 51610872
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2,4-dimethoxybenzoate
CID 7726382
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 55320011
N-cyclohexyl-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxy-N-methylbenzamide
CID 27670598
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 8604182
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 7897272
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9132964
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 8724870

Frequently Asked Questions

What is the IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate?
The IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate (CID 2498030) is [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate.
What is the SMILES notation for [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate?
The canonical SMILES for [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate is CCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)OCC(=O)N(CC)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate?
The InChIKey is YHTZXXJUOJHXBJ-GOSISDBHSA-N. The full InChI is InChI=1S/C26H28N2O8S/c1-3-27(18-11-12-37(33,34)16-18)23(29)15-36-26(32)21-13-17(9-10-22(21)35-4-2)14-28-24(30)19-7-5-6-8-20(19)25(28)31/h5-10,13,18H,3-4,11-12,14-16H2,1-2H3/t18-/m1/s1.
What are the key properties of [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate?
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate has a molecular weight of 528.58 g/mol, XLogP of 2.07, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate is sourced from PubChem (CID 2498030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).