[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate

C24H23N3O7 — CID 55458253

IUPAC[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
SMILESCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)OC(C)C(=O)NC(=O)NC1CC1
InChIInChI=1S/C24H23N3O7/c1-13(20(28)26-24(32)25-15-8-9-15)34-23(31)18-11-14(7-10-19(18)33-2)12-27-21(29)16-5-3-4-6-17(16)22(27)30/h3-7,10-11,13,15H,8-9,12H2,1-2H3,(H2,25,26,28,32)
InChIKeyBIJQYTIWLBRQQM-UHFFFAOYSA-N
MW465.46 g/mol
LogP2.02
Rot. Bonds7

About [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate

[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate (PubChem CID 55458253) has the molecular formula C24H23N3O7 and a molecular weight of 465.46 g/mol. Its IUPAC name is [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate.

Molecular Properties

Compound Name[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
PubChem CID55458253
Molecular FormulaC24H23N3O7
Molecular Weight465.46 g/mol
Exact Mass465.15
IUPAC Name[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
SMILESCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)OC(C)C(=O)NC(=O)NC1CC1
InChIInChI=1S/C24H23N3O7/c1-13(20(28)26-24(32)25-15-8-9-15)34-23(31)18-11-14(7-10-19(18)33-2)12-27-21(29)16-5-3-4-6-17(16)22(27)30/h3-7,10-11,13,15H,8-9,12H2,1-2H3,(H2,25,26,28,32)
InChIKeyBIJQYTIWLBRQQM-UHFFFAOYSA-N
XLogP2.02
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.46
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
CID 55328388
[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
CID 42903801
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 8738486
(1-methoxy-1-oxopropan-2-yl) 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate
CID 16569725
(1-anilino-1-oxopropan-2-yl) 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate
CID 42974938
[1-(cyclohexylamino)-1-oxopropan-2-yl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 55545613
(2-oxo-2-propan-2-yloxyethyl) 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
CID 27026924
2-methoxyethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
CID 46541751
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 9003218
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7951287
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate
CID 7487392
[2-(3-methylbutylamino)-2-oxoethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
CID 2667813

Frequently Asked Questions

What is the IUPAC name of [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate?
The IUPAC name of [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate (CID 55458253) is [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate.
What is the SMILES notation for [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate?
The canonical SMILES for [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate is COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)OC(C)C(=O)NC(=O)NC1CC1.
What is the InChIKey of [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate?
The InChIKey is BIJQYTIWLBRQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O7/c1-13(20(28)26-24(32)25-15-8-9-15)34-23(31)18-11-14(7-10-19(18)33-2)12-27-21(29)16-5-3-4-6-17(16)22(27)30/h3-7,10-11,13,15H,8-9,12H2,1-2H3,(H2,25,26,28,32).
What are the key properties of [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate?
[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate has a molecular weight of 465.46 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate is sourced from PubChem (CID 55458253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).