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

C26H27N3O4 — CID 27277330

IUPAC[2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
SMILESCOc1ccccc1CCC(=O)OCC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccccc1
InChIInChI=1S/C26H27N3O4/c1-18-19(2)29(16-20-9-5-4-6-10-20)26(22(18)15-27)28-24(30)17-33-25(31)14-13-21-11-7-8-12-23(21)32-3/h4-12H,13-14,16-17H2,1-3H3,(H,28,30)
InChIKeyNPRFCOCWTRURLI-UHFFFAOYSA-N
MW445.52 g/mol
LogP4.15
Rot. Bonds9

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

[2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate (PubChem CID 27277330) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is [2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate.

Molecular Properties

Compound Name[2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
PubChem CID27277330
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Name[2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
SMILESCOc1ccccc1CCC(=O)OCC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccccc1
InChIInChI=1S/C26H27N3O4/c1-18-19(2)29(16-20-9-5-4-6-10-20)26(22(18)15-27)28-24(30)17-33-25(31)14-13-21-11-7-8-12-23(21)32-3/h4-12H,13-14,16-17H2,1-3H3,(H,28,30)
InChIKeyNPRFCOCWTRURLI-UHFFFAOYSA-N
XLogP4.15
TPSA93.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 3-thiophen-2-ylpropanoate
CID 27268778
[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate
CID 27236570
[2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 38863152
N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-(2-methoxyanilino)acetamide
CID 9273951
[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 27011810
[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 28561953
2-anilino-N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)acetamide
CID 18286150
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 16595774
[2-(2,6-dimethylanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 7871120
[2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 39602145
2-benzylsulfanyl-N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]acetamide
CID 9459463
[2-(2-chloroanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 7871123

Frequently Asked Questions

What is the IUPAC name of [2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate?
The IUPAC name of [2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate (CID 27277330) is [2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate.
What is the SMILES notation for [2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate?
The canonical SMILES for [2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate is COc1ccccc1CCC(=O)OCC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccccc1.
What is the InChIKey of [2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate?
The InChIKey is NPRFCOCWTRURLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-18-19(2)29(16-20-9-5-4-6-10-20)26(22(18)15-27)28-24(30)17-33-25(31)14-13-21-11-7-8-12-23(21)32-3/h4-12H,13-14,16-17H2,1-3H3,(H,28,30).
What are the key properties of [2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate?
[2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate has a molecular weight of 445.52 g/mol, XLogP of 4.15, 9 rotatable bonds, 1 hydrogen bond donors, and 6 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] 3-(2-methoxyphenyl)propanoate is sourced from PubChem (CID 27277330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).