ethyl 4-[(5-ethoxycarbonyl-1,2,4-trimethylpyrrol-3-yl)carbamoylamino]-1,3,5-trimethylpyrrole-2-carboxylate

C21H30N4O5 — CID 607270

IUPACethyl 4-[(5-ethoxycarbonyl-1,2,4-trimethylpyrrol-3-yl)carbamoylamino]-1,3,5-trimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(NC(=O)Nc2c(C)c(C(=O)OCC)n(C)c2C)c(C)n1C
InChIInChI=1S/C21H30N4O5/c1-9-29-19(26)17-11(3)15(13(5)24(17)7)22-21(28)23-16-12(4)18(20(27)30-10-2)25(8)14(16)6/h9-10H2,1-8H3,(H2,22,23,28)
InChIKeyNDWWYECXGJUSRX-UHFFFAOYSA-N
MW418.49 g/mol
LogP3.59
Rot. Bonds6

About ethyl 4-[(5-ethoxycarbonyl-1,2,4-trimethylpyrrol-3-yl)carbamoylamino]-1,3,5-trimethylpyrrole-2-carboxylate

ethyl 4-[(5-ethoxycarbonyl-1,2,4-trimethylpyrrol-3-yl)carbamoylamino]-1,3,5-trimethylpyrrole-2-carboxylate (PubChem CID 607270) has the molecular formula C21H30N4O5 and a molecular weight of 418.49 g/mol. Its IUPAC name is ethyl 4-[(5-ethoxycarbonyl-1,2,4-trimethylpyrrol-3-yl)carbamoylamino]-1,3,5-trimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(5-ethoxycarbonyl-1,2,4-trimethylpyrrol-3-yl)carbamoylamino]-1,3,5-trimethylpyrrole-2-carboxylate
PubChem CID607270
Molecular FormulaC21H30N4O5
Molecular Weight418.49 g/mol
Exact Mass418.22
IUPAC Nameethyl 4-[(5-ethoxycarbonyl-1,2,4-trimethylpyrrol-3-yl)carbamoylamino]-1,3,5-trimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(NC(=O)Nc2c(C)c(C(=O)OCC)n(C)c2C)c(C)n1C
InChIInChI=1S/C21H30N4O5/c1-9-29-19(26)17-11(3)15(13(5)24(17)7)22-21(28)23-16-12(4)18(20(27)30-10-2)25(8)14(16)6/h9-10H2,1-8H3,(H2,22,23,28)
InChIKeyNDWWYECXGJUSRX-UHFFFAOYSA-N
XLogP3.59
TPSA103.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[(5-ethoxycarbonyl-1,2,4-trimethylpyrrol-3-yl)carbamoylamino]-1,3,5-trimethylpyrrole-2-carboxylate with MolForge

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Related Compounds

ethyl 1,3,5-trimethyl-4-(methylcarbamoyl)pyrrole-2-carboxylate
CID 43953939
ethyl 4-[(4-ethylphenyl)carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 4165372
ethyl 4-[[(2S)-1-methoxypropan-2-yl]carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 40516740
ethyl 1,3,5-trimethyl-4-[(2,4,6-trimethylphenyl)sulfamoyl]pyrrole-2-carboxylate
CID 53059358
ethyl 1,3,5-trimethyl-4-(2-phenylethynyl)pyrrole-2-carboxylate
CID 12604237
ethyl 4-(3,5-dibromobenzoyl)-1,3,5-trimethylpyrrole-2-carboxylate
CID 163793229
ethyl 3,5-dimethyl-2,6-dioxo-1,3-oxazine-4-carboxylate
CID 565865
ethyl 4-[(2-ethylphenyl)carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 43953974
ethyl 1,3,5-trimethyl-4-(4-methylpiperazine-1-carbonyl)pyrrole-2-carboxylate
CID 43953928
ethyl 4-[(2,4-dimethylphenyl)carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 7117186
ethyl 4-[bis(2-methylpropyl)carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 43953904
ethyl 4-[(3-chlorophenyl)carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 4168784

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5-ethoxycarbonyl-1,2,4-trimethylpyrrol-3-yl)carbamoylamino]-1,3,5-trimethylpyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[(5-ethoxycarbonyl-1,2,4-trimethylpyrrol-3-yl)carbamoylamino]-1,3,5-trimethylpyrrole-2-carboxylate (CID 607270) is ethyl 4-[(5-ethoxycarbonyl-1,2,4-trimethylpyrrol-3-yl)carbamoylamino]-1,3,5-trimethylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[(5-ethoxycarbonyl-1,2,4-trimethylpyrrol-3-yl)carbamoylamino]-1,3,5-trimethylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[(5-ethoxycarbonyl-1,2,4-trimethylpyrrol-3-yl)carbamoylamino]-1,3,5-trimethylpyrrole-2-carboxylate is CCOC(=O)c1c(C)c(NC(=O)Nc2c(C)c(C(=O)OCC)n(C)c2C)c(C)n1C.
What is the InChIKey of ethyl 4-[(5-ethoxycarbonyl-1,2,4-trimethylpyrrol-3-yl)carbamoylamino]-1,3,5-trimethylpyrrole-2-carboxylate?
The InChIKey is NDWWYECXGJUSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O5/c1-9-29-19(26)17-11(3)15(13(5)24(17)7)22-21(28)23-16-12(4)18(20(27)30-10-2)25(8)14(16)6/h9-10H2,1-8H3,(H2,22,23,28).
What are the key properties of ethyl 4-[(5-ethoxycarbonyl-1,2,4-trimethylpyrrol-3-yl)carbamoylamino]-1,3,5-trimethylpyrrole-2-carboxylate?
ethyl 4-[(5-ethoxycarbonyl-1,2,4-trimethylpyrrol-3-yl)carbamoylamino]-1,3,5-trimethylpyrrole-2-carboxylate has a molecular weight of 418.49 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5-ethoxycarbonyl-1,2,4-trimethylpyrrol-3-yl)carbamoylamino]-1,3,5-trimethylpyrrole-2-carboxylate is sourced from PubChem (CID 607270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).