[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate

C25H27N3O8 — CID 55934561

IUPAC[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
SMILESCOc1cc(OC)cc(C(=O)N[C@H](C(=O)OCC(=O)Nc2ccc3c(c2)C(=O)N(C)C3=O)C(C)C)c1
InChIInChI=1S/C25H27N3O8/c1-13(2)21(27-22(30)14-8-16(34-4)11-17(9-14)35-5)25(33)36-12-20(29)26-15-6-7-18-19(10-15)24(32)28(3)23(18)31/h6-11,13,21H,12H2,1-5H3,(H,26,29)(H,27,30)/t21-/m0/s1
InChIKeyUBYXIWDWNSGQJV-NRFANRHFSA-N
MW497.50 g/mol
LogP1.87
Rot. Bonds9

About [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate

[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate (PubChem CID 55934561) has the molecular formula C25H27N3O8 and a molecular weight of 497.50 g/mol. Its IUPAC name is [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
PubChem CID55934561
Molecular FormulaC25H27N3O8
Molecular Weight497.50 g/mol
Exact Mass497.18
IUPAC Name[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
SMILESCOc1cc(OC)cc(C(=O)N[C@H](C(=O)OCC(=O)Nc2ccc3c(c2)C(=O)N(C)C3=O)C(C)C)c1
InChIInChI=1S/C25H27N3O8/c1-13(2)21(27-22(30)14-8-16(34-4)11-17(9-14)35-5)25(33)36-12-20(29)26-15-6-7-18-19(10-15)24(32)28(3)23(18)31/h6-11,13,21H,12H2,1-5H3,(H,26,29)(H,27,30)/t21-/m0/s1
InChIKeyUBYXIWDWNSGQJV-NRFANRHFSA-N
XLogP1.87
TPSA140.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.50
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

[2-(4-methylanilino)-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
CID 55306175
[2-(3,5-dimethoxyanilino)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 2583030
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
CID 3661516
[2-(3-methoxyanilino)-2-oxoethyl] (2R)-2-benzamido-3-methylbutanoate
CID 2582854
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 55378773
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 55926505
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-(4-bromophenoxy)propanoate
CID 55378617
2-methylprop-2-enyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
CID 42161531
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 32690095
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 32744629
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate
CID 55378904
[2-[(6-methoxy-3-pyridinyl)amino]-2-oxoethyl] (2R)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 7987092

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate (CID 55934561) is [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate is COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCC(=O)Nc2ccc3c(c2)C(=O)N(C)C3=O)C(C)C)c1.
What is the InChIKey of [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate?
The InChIKey is UBYXIWDWNSGQJV-NRFANRHFSA-N. The full InChI is InChI=1S/C25H27N3O8/c1-13(2)21(27-22(30)14-8-16(34-4)11-17(9-14)35-5)25(33)36-12-20(29)26-15-6-7-18-19(10-15)24(32)28(3)23(18)31/h6-11,13,21H,12H2,1-5H3,(H,26,29)(H,27,30)/t21-/m0/s1.
What are the key properties of [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate?
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate has a molecular weight of 497.50 g/mol, XLogP of 1.87, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 55934561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).