[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylacetate

C27H26N2O5S — CID 2484920

IUPAC[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylacetate
SMILESCc1ccc(-n2c(C)cc(C(=O)COC(=O)CS[C@H]3CC(=O)N(c4ccccc4)C3=O)c2C)cc1
InChIInChI=1S/C27H26N2O5S/c1-17-9-11-21(12-10-17)28-18(2)13-22(19(28)3)23(30)15-34-26(32)16-35-24-14-25(31)29(27(24)33)20-7-5-4-6-8-20/h4-13,24H,14-16H2,1-3H3/t24-/m0/s1
InChIKeyCGOLCCSACQLNDZ-DEOSSOPVSA-N
MW490.58 g/mol
LogP4.19
Rot. Bonds8

About [2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylacetate

[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylacetate (PubChem CID 2484920) has the molecular formula C27H26N2O5S and a molecular weight of 490.58 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylacetate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylacetate
PubChem CID2484920
Molecular FormulaC27H26N2O5S
Molecular Weight490.58 g/mol
Exact Mass490.16
IUPAC Name[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylacetate
SMILESCc1ccc(-n2c(C)cc(C(=O)COC(=O)CS[C@H]3CC(=O)N(c4ccccc4)C3=O)c2C)cc1
InChIInChI=1S/C27H26N2O5S/c1-17-9-11-21(12-10-17)28-18(2)13-22(19(28)3)23(30)15-34-26(32)16-35-24-14-25(31)29(27(24)33)20-7-5-4-6-8-20/h4-13,24H,14-16H2,1-3H3/t24-/m0/s1
InChIKeyCGOLCCSACQLNDZ-DEOSSOPVSA-N
XLogP4.19
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylacetic acid
CID 711215
3-benzylsulfanyl-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 2888961
(3S)-3-benzylsulfanyl-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 875245
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-acetamido-3-(4-methylphenyl)propanoate
CID 55379069
[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-phenoxyacetate
CID 4691048
ethyl 2-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate
CID 51568637
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-(2-ethoxy-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21167772
methyl 3-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate
CID 3453894
methyl 3-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate
CID 2437160
[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
CID 4617520
[2-(2,5-dichloroanilino)-2-oxoethyl] 2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylacetate
CID 2492052
3-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-N-(4-methylphenyl)propanamide
CID 7366811

Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylacetate?
The IUPAC name of [2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylacetate (CID 2484920) is [2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylacetate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylacetate?
The canonical SMILES for [2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylacetate is Cc1ccc(-n2c(C)cc(C(=O)COC(=O)CS[C@H]3CC(=O)N(c4ccccc4)C3=O)c2C)cc1.
What is the InChIKey of [2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylacetate?
The InChIKey is CGOLCCSACQLNDZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H26N2O5S/c1-17-9-11-21(12-10-17)28-18(2)13-22(19(28)3)23(30)15-34-26(32)16-35-24-14-25(31)29(27(24)33)20-7-5-4-6-8-20/h4-13,24H,14-16H2,1-3H3/t24-/m0/s1.
What are the key properties of [2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylacetate?
[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylacetate has a molecular weight of 490.58 g/mol, XLogP of 4.19, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylacetate is sourced from PubChem (CID 2484920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).