[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate

C26H29N5O5 — CID 26987339

IUPAC[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate
SMILESCc1cc(C(=O)COC(=O)CCn2cnc3c2c(=O)n(C)c(=O)n3C)c(C)n1CCc1ccccc1
InChIInChI=1S/C26H29N5O5/c1-17-14-20(18(2)31(17)13-10-19-8-6-5-7-9-19)21(32)15-36-22(33)11-12-30-16-27-24-23(30)25(34)29(4)26(35)28(24)3/h5-9,14,16H,10-13,15H2,1-4H3
InChIKeyFJXQDALBSJGTQI-UHFFFAOYSA-N
MW491.55 g/mol
LogP1.91
Rot. Bonds9

About [2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate

[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate (PubChem CID 26987339) has the molecular formula C26H29N5O5 and a molecular weight of 491.55 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate
PubChem CID26987339
Molecular FormulaC26H29N5O5
Molecular Weight491.55 g/mol
Exact Mass491.22
IUPAC Name[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate
SMILESCc1cc(C(=O)COC(=O)CCn2cnc3c2c(=O)n(C)c(=O)n3C)c(C)n1CCc1ccccc1
InChIInChI=1S/C26H29N5O5/c1-17-14-20(18(2)31(17)13-10-19-8-6-5-7-9-19)21(32)15-36-22(33)11-12-30-16-27-24-23(30)25(34)29(4)26(35)28(24)3/h5-9,14,16H,10-13,15H2,1-4H3
InChIKeyFJXQDALBSJGTQI-UHFFFAOYSA-N
XLogP1.91
TPSA110.12 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.55
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 4684428
[2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate
CID 29245795
7-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 16534956
3-benzyl-7-(2-methoxyethyl)-1-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]purine-2,6-dione
CID 3994428
(2-naphthalen-1-yl-2-oxoethyl) 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 9360657
[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl] 2-methoxypyridine-3-carboxylate
CID 38699897
7-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 16534978
2-O-[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504967
[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 16529619
[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(benzylcarbamoylamino)acetate
CID 16576106
7-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 4827896
2-[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethoxy]benzamide
CID 4791820

Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate?
The IUPAC name of [2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate (CID 26987339) is [2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate?
The canonical SMILES for [2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate is Cc1cc(C(=O)COC(=O)CCn2cnc3c2c(=O)n(C)c(=O)n3C)c(C)n1CCc1ccccc1.
What is the InChIKey of [2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate?
The InChIKey is FJXQDALBSJGTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O5/c1-17-14-20(18(2)31(17)13-10-19-8-6-5-7-9-19)21(32)15-36-22(33)11-12-30-16-27-24-23(30)25(34)29(4)26(35)28(24)3/h5-9,14,16H,10-13,15H2,1-4H3.
What are the key properties of [2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate?
[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate has a molecular weight of 491.55 g/mol, XLogP of 1.91, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate is sourced from PubChem (CID 26987339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).