[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate

C24H21N5O7 — CID 24687867

IUPAC[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESCN(C(=O)COC(=O)CN1C(=O)c2ccccc2C1=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C24H21N5O7/c1-27(19-20(25)28(24(35)26-21(19)32)11-14-7-3-2-4-8-14)17(30)13-36-18(31)12-29-22(33)15-9-5-6-10-16(15)23(29)34/h2-10H,11-13,25H2,1H3,(H,26,32,35)
InChIKeyQBACETHKKGBEGO-UHFFFAOYSA-N
MW491.46 g/mol
LogP-0.03
Rot. Bonds7

About [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate

[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate (PubChem CID 24687867) has the molecular formula C24H21N5O7 and a molecular weight of 491.46 g/mol. Its IUPAC name is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
PubChem CID24687867
Molecular FormulaC24H21N5O7
Molecular Weight491.46 g/mol
Exact Mass491.14
IUPAC Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESCN(C(=O)COC(=O)CN1C(=O)c2ccccc2C1=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C24H21N5O7/c1-27(19-20(25)28(24(35)26-21(19)32)11-14-7-3-2-4-8-14)17(30)13-36-18(31)12-29-22(33)15-9-5-6-10-16(15)23(29)34/h2-10H,11-13,25H2,1H3,(H,26,32,35)
InChIKeyQBACETHKKGBEGO-UHFFFAOYSA-N
XLogP-0.03
TPSA164.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.46
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2-Oxo-2-piperidin-1-ylethyl) 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 4306811
[2-Oxo-2-(1-phenylethylamino)ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 4344657
(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-acetic acid 1-cyclohexylcarbamoyl-ethyl ester
CID 6487552
(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-acetic acid 1-cyclopentylcarbamoyl-propyl ester
CID 6487553
[2-[(1-Cyanocyclohexyl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7763694
N-(benzylcarbamoyl)-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanamide
CID 660938
[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 2366142
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 2387385
[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 2432056
(2-Benzamido-2-oxoethyl) 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 2566738
N-(benzylcarbamoyl)-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)hexanamide
CID 4263016
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(1,3-dioxoisoindol-2-yl)-N-(3-methylbutyl)propanamide
CID 16550083

Frequently Asked Questions

What is the IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate (CID 24687867) is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate is CN(C(=O)COC(=O)CN1C(=O)c2ccccc2C1=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is QBACETHKKGBEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O7/c1-27(19-20(25)28(24(35)26-21(19)32)11-14-7-3-2-4-8-14)17(30)13-36-18(31)12-29-22(33)15-9-5-6-10-16(15)23(29)34/h2-10H,11-13,25H2,1H3,(H,26,32,35).
What are the key properties of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate?
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 491.46 g/mol, XLogP of -0.03, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 24687867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).