[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-amino-3-methylbenzoate

C22H26N4O3 — CID 16589348

IUPAC[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-amino-3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)Nc2c(C#N)c(C)c(C)n2C2CCCC2)c1N
InChIInChI=1S/C22H26N4O3/c1-13-7-6-10-17(20(13)24)22(28)29-12-19(27)25-21-18(11-23)14(2)15(3)26(21)16-8-4-5-9-16/h6-7,10,16H,4-5,8-9,12,24H2,1-3H3,(H,25,27)
InChIKeyXDARZDJCUHAGOH-UHFFFAOYSA-N
MW394.48 g/mol
LogP3.78
Rot. Bonds5

About [2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-amino-3-methylbenzoate

[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-amino-3-methylbenzoate (PubChem CID 16589348) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is [2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-amino-3-methylbenzoate.

Molecular Properties

Compound Name[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-amino-3-methylbenzoate
PubChem CID16589348
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-amino-3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)Nc2c(C#N)c(C)c(C)n2C2CCCC2)c1N
InChIInChI=1S/C22H26N4O3/c1-13-7-6-10-17(20(13)24)22(28)29-12-19(27)25-21-18(11-23)14(2)15(3)26(21)16-8-4-5-9-16/h6-7,10,16H,4-5,8-9,12,24H2,1-3H3,(H,25,27)
InChIKeyXDARZDJCUHAGOH-UHFFFAOYSA-N
XLogP3.78
TPSA110.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-amino-3-methylbenzoate with MolForge

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Launch Full Analysis

Related Compounds

[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-amino-3-methylbenzoate
CID 16601945
4-O-[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 42478964
[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate
CID 25314068
[2-[(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 1H-indole-3-carboxylate
CID 9380701
[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 42490716
[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 4-(cyclopropanecarbonylamino)benzoate
CID 25311233
[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 42489367
[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate
CID 55730065
[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 16600747
[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 16589141
[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate
CID 16589189
[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 18230264

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-amino-3-methylbenzoate?
The IUPAC name of [2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-amino-3-methylbenzoate (CID 16589348) is [2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-amino-3-methylbenzoate.
What is the SMILES notation for [2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-amino-3-methylbenzoate?
The canonical SMILES for [2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-amino-3-methylbenzoate is Cc1cccc(C(=O)OCC(=O)Nc2c(C#N)c(C)c(C)n2C2CCCC2)c1N.
What is the InChIKey of [2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-amino-3-methylbenzoate?
The InChIKey is XDARZDJCUHAGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-13-7-6-10-17(20(13)24)22(28)29-12-19(27)25-21-18(11-23)14(2)15(3)26(21)16-8-4-5-9-16/h6-7,10,16H,4-5,8-9,12,24H2,1-3H3,(H,25,27).
What are the key properties of [2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-amino-3-methylbenzoate?
[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-amino-3-methylbenzoate has a molecular weight of 394.48 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-amino-3-methylbenzoate is sourced from PubChem (CID 16589348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).