methyl 2-[[2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate

C24H30N2O7S — CID 42969892

IUPACmethyl 2-[[2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COC(=O)C(CC(C)C)N2C(=O)C3CC=CCC3C2=O)sc(C)c1C
InChIInChI=1S/C24H30N2O7S/c1-12(2)10-17(26-21(28)15-8-6-7-9-16(15)22(26)29)23(30)33-11-18(27)25-20-19(24(31)32-5)13(3)14(4)34-20/h6-7,12,15-17H,8-11H2,1-5H3,(H,25,27)
InChIKeyPWXKPLVSRLOBGX-UHFFFAOYSA-N
MW490.58 g/mol
LogP3.00
Rot. Bonds8

About methyl 2-[[2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate

methyl 2-[[2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 42969892) has the molecular formula C24H30N2O7S and a molecular weight of 490.58 g/mol. Its IUPAC name is methyl 2-[[2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID42969892
Molecular FormulaC24H30N2O7S
Molecular Weight490.58 g/mol
Exact Mass490.18
IUPAC Namemethyl 2-[[2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COC(=O)C(CC(C)C)N2C(=O)C3CC=CCC3C2=O)sc(C)c1C
InChIInChI=1S/C24H30N2O7S/c1-12(2)10-17(26-21(28)15-8-6-7-9-16(15)22(26)29)23(30)33-11-18(27)25-20-19(24(31)32-5)13(3)14(4)34-20/h6-7,12,15-17H,8-11H2,1-5H3,(H,25,27)
InChIKeyPWXKPLVSRLOBGX-UHFFFAOYSA-N
XLogP3.00
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[[2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate with MolForge

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Related Compounds

[2-(2-ethoxyanilino)-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate
CID 2338971
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate
CID 3976161
[2-(naphthalen-1-ylamino)-2-oxoethyl] (2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate
CID 98329510
methyl 2-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 7932256
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate
CID 3556842
methyl 4,5-dimethyl-2-[[2-(4-methylpentanoyloxy)acetyl]amino]thiophene-3-carboxylate
CID 40577182
[2-(4-methylphenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate
CID 3671253
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate
CID 42965721
[2-oxo-2-[2-(2-oxopyrrolidin-1-yl)anilino]ethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate
CID 24565260
methyl 2-[[2-(2-methoxyacetyl)oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 8018665
methyl 4,5-dimethyl-2-[[2-[(2R)-2-phenylsulfanylpropanoyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 7806398
[2-[[(6R)-3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-[(2S)-1-[2-[[(6R)-3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]-4-methyl-1-oxopentan-2-yl]-1,3-dioxoisoindole-5-carboxylate
CID 99657442

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 42969892) is methyl 2-[[2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)COC(=O)C(CC(C)C)N2C(=O)C3CC=CCC3C2=O)sc(C)c1C.
What is the InChIKey of methyl 2-[[2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is PWXKPLVSRLOBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O7S/c1-12(2)10-17(26-21(28)15-8-6-7-9-16(15)22(26)29)23(30)33-11-18(27)25-20-19(24(31)32-5)13(3)14(4)34-20/h6-7,12,15-17H,8-11H2,1-5H3,(H,25,27).
What are the key properties of methyl 2-[[2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
methyl 2-[[2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 490.58 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 42969892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).