[2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate

C27H24N4O5 — CID 39602145

IUPAC[2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESCc1c(C#N)c(NC(=O)COC(=O)c2ccc(N3C(=O)CCC3=O)cc2)n(Cc2ccccc2)c1C
InChIInChI=1S/C27H24N4O5/c1-17-18(2)30(15-19-6-4-3-5-7-19)26(22(17)14-28)29-23(32)16-36-27(35)20-8-10-21(11-9-20)31-24(33)12-13-25(31)34/h3-11H,12-13,15-16H2,1-2H3,(H,29,32)
InChIKeyROCISJQTWRXUJT-UHFFFAOYSA-N
MW484.51 g/mol
LogP3.47
Rot. Bonds7

About [2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate

[2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate (PubChem CID 39602145) has the molecular formula C27H24N4O5 and a molecular weight of 484.51 g/mol. Its IUPAC name is [2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name[2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
PubChem CID39602145
Molecular FormulaC27H24N4O5
Molecular Weight484.51 g/mol
Exact Mass484.17
IUPAC Name[2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESCc1c(C#N)c(NC(=O)COC(=O)c2ccc(N3C(=O)CCC3=O)cc2)n(Cc2ccccc2)c1C
InChIInChI=1S/C27H24N4O5/c1-17-18(2)30(15-19-6-4-3-5-7-19)26(22(17)14-28)29-23(32)16-36-27(35)20-8-10-21(11-9-20)31-24(33)12-13-25(31)34/h3-11H,12-13,15-16H2,1-2H3,(H,29,32)
InChIKeyROCISJQTWRXUJT-UHFFFAOYSA-N
XLogP3.47
TPSA121.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.51
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 4-hydroxybenzoate
CID 16595232
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 4-fluorobenzoate
CID 16595259
[2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 1-butyl-6-oxopyridazine-3-carboxylate
CID 39605922
[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 24520888
2-anilino-N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)acetamide
CID 18286150
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204311
[2-(2,3-dimethylanilino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204312
[2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 3-thiophen-2-ylpropanoate
CID 27268778
[2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 27277330
ethyl 4-[2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]piperazine-1-carboxylate
CID 9431071
[2-(3-ethylanilino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204046
[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 24521503

Frequently Asked Questions

What is the IUPAC name of [2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
The IUPAC name of [2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate (CID 39602145) is [2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for [2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
The canonical SMILES for [2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate is Cc1c(C#N)c(NC(=O)COC(=O)c2ccc(N3C(=O)CCC3=O)cc2)n(Cc2ccccc2)c1C.
What is the InChIKey of [2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
The InChIKey is ROCISJQTWRXUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O5/c1-17-18(2)30(15-19-6-4-3-5-7-19)26(22(17)14-28)29-23(32)16-36-27(35)20-8-10-21(11-9-20)31-24(33)12-13-25(31)34/h3-11H,12-13,15-16H2,1-2H3,(H,29,32).
What are the key properties of [2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
[2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate has a molecular weight of 484.51 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 39602145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).