ethyl 4-[2-[cyclopropyl(3-methylbutanoyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate

C22H34N2O4 — CID 42674897

IUPACethyl 4-[2-[cyclopropyl(3-methylbutanoyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)C(C)N(C(=O)CC(C)C)C2CC2)c(C)n1CC
InChIInChI=1S/C22H34N2O4/c1-8-23-15(6)19(14(5)20(23)22(27)28-9-2)21(26)16(7)24(17-10-11-17)18(25)12-13(3)4/h13,16-17H,8-12H2,1-7H3
InChIKeyMFAPYGYOPCVGFG-UHFFFAOYSA-N
MW390.52 g/mol
LogP3.91
Rot. Bonds9

About ethyl 4-[2-[cyclopropyl(3-methylbutanoyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate

ethyl 4-[2-[cyclopropyl(3-methylbutanoyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate (PubChem CID 42674897) has the molecular formula C22H34N2O4 and a molecular weight of 390.52 g/mol. Its IUPAC name is ethyl 4-[2-[cyclopropyl(3-methylbutanoyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[cyclopropyl(3-methylbutanoyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
PubChem CID42674897
Molecular FormulaC22H34N2O4
Molecular Weight390.52 g/mol
Exact Mass390.25
IUPAC Nameethyl 4-[2-[cyclopropyl(3-methylbutanoyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)C(C)N(C(=O)CC(C)C)C2CC2)c(C)n1CC
InChIInChI=1S/C22H34N2O4/c1-8-23-15(6)19(14(5)20(23)22(27)28-9-2)21(26)16(7)24(17-10-11-17)18(25)12-13(3)4/h13,16-17H,8-12H2,1-7H3
InChIKeyMFAPYGYOPCVGFG-UHFFFAOYSA-N
XLogP3.91
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[(2S)-2-[cyclopropyl(propanoyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 93145476
ethyl 1-ethyl-3,5-dimethyl-4-[2-[methyl(propanoyl)amino]propanoyl]pyrrole-2-carboxylate
CID 42823981
ethyl 1-ethyl-3,5-dimethyl-4-[2-[2-methylpropanoyl(2-methylpropyl)amino]propanoyl]pyrrole-2-carboxylate
CID 42674846
ethyl 4-[2-[tert-butylcarbamoyl(methyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42679864
methyl 4-[(2S)-2-[cyclopropyl-(3-methoxybenzoyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 93145489
methyl 4-[2-[cyclohexyl-(4-methoxybenzoyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42679413
ethyl 4-[cyclohexyl(ethyl)carbamoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 43954061
ethyl 4-[2-[cyclobutanecarbonyl(cyclohexyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42824015
ethyl 4-[2-[(4-chlorobenzoyl)-ethylamino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42679826
ethyl 4-[2-[(2-chlorobenzoyl)-(2-methylpropyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42674848
ethyl 4-[2-[benzenesulfonyl(ethyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42679865
ethyl 4-[2-[(2-chlorobenzoyl)-(oxolan-2-ylmethyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42674949

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[cyclopropyl(3-methylbutanoyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[2-[cyclopropyl(3-methylbutanoyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate (CID 42674897) is ethyl 4-[2-[cyclopropyl(3-methylbutanoyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[2-[cyclopropyl(3-methylbutanoyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[2-[cyclopropyl(3-methylbutanoyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate is CCOC(=O)c1c(C)c(C(=O)C(C)N(C(=O)CC(C)C)C2CC2)c(C)n1CC.
What is the InChIKey of ethyl 4-[2-[cyclopropyl(3-methylbutanoyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
The InChIKey is MFAPYGYOPCVGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O4/c1-8-23-15(6)19(14(5)20(23)22(27)28-9-2)21(26)16(7)24(17-10-11-17)18(25)12-13(3)4/h13,16-17H,8-12H2,1-7H3.
What are the key properties of ethyl 4-[2-[cyclopropyl(3-methylbutanoyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
ethyl 4-[2-[cyclopropyl(3-methylbutanoyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate has a molecular weight of 390.52 g/mol, XLogP of 3.91, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[cyclopropyl(3-methylbutanoyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate is sourced from PubChem (CID 42674897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).