ethyl 4-[2-[(4-ethoxy-4-oxobutanoyl)-(2-methoxyethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C21H32N2O7 — CID 46130587

IUPACethyl 4-[2-[(4-ethoxy-4-oxobutanoyl)-(2-methoxyethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)CCC(=O)N(CCOC)C(C)C(=O)c1c(C)[nH]c(C(=O)OCC)c1C
InChIInChI=1S/C21H32N2O7/c1-7-29-17(25)10-9-16(24)23(11-12-28-6)15(5)20(26)18-13(3)19(22-14(18)4)21(27)30-8-2/h15,22H,7-12H2,1-6H3
InChIKeyKTFHQELDOVXNAF-UHFFFAOYSA-N
MW424.49 g/mol
LogP2.20
Rot. Bonds12

About ethyl 4-[2-[(4-ethoxy-4-oxobutanoyl)-(2-methoxyethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-[2-[(4-ethoxy-4-oxobutanoyl)-(2-methoxyethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 46130587) has the molecular formula C21H32N2O7 and a molecular weight of 424.49 g/mol. Its IUPAC name is ethyl 4-[2-[(4-ethoxy-4-oxobutanoyl)-(2-methoxyethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(4-ethoxy-4-oxobutanoyl)-(2-methoxyethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID46130587
Molecular FormulaC21H32N2O7
Molecular Weight424.49 g/mol
Exact Mass424.22
IUPAC Nameethyl 4-[2-[(4-ethoxy-4-oxobutanoyl)-(2-methoxyethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)CCC(=O)N(CCOC)C(C)C(=O)c1c(C)[nH]c(C(=O)OCC)c1C
InChIInChI=1S/C21H32N2O7/c1-7-29-17(25)10-9-16(24)23(11-12-28-6)15(5)20(26)18-13(3)19(22-14(18)4)21(27)30-8-2/h15,22H,7-12H2,1-6H3
InChIKeyKTFHQELDOVXNAF-UHFFFAOYSA-N
XLogP2.20
TPSA115.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[2-[(4-ethoxy-4-oxobutanoyl)-(2-methoxyethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

ethyl 4-[(2S)-2-[2-methoxyethyl(2-methylpropanoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93139955
ethyl 4-[(2R)-2-[2-methoxyethyl(propan-2-ylcarbamoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93140008
ethyl 4-[2-[3-methoxypropyl(3-methylbutanoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42822503
ethyl 4-[(2R)-2-[acetyl(3-methoxypropyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141252
ethyl 4-[2-[acetyl(propyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674423
ethyl 4-[2-[2-methoxyethyl-(4-nitrobenzoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42800464
methyl 4-[2-[ethylcarbamoyl(2-methoxyethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674514
ethyl 4-[2-[2-methoxyethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42822048
ethyl 4-[2-[(4-methoxybenzoyl)-(3-methoxypropyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674413
methyl 4-[(2S)-2-[3-methoxypropyl(3-methylbutanoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141567
ethyl 4-[(2S)-2-[furan-2-carbonyl(3-methoxypropyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141251
methyl 3,5-dimethyl-4-[2-[3-methylbutyl(propanoyl)amino]propanoyl]-1H-pyrrole-2-carboxylate
CID 42822626

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(4-ethoxy-4-oxobutanoyl)-(2-methoxyethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[2-[(4-ethoxy-4-oxobutanoyl)-(2-methoxyethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 46130587) is ethyl 4-[2-[(4-ethoxy-4-oxobutanoyl)-(2-methoxyethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(4-ethoxy-4-oxobutanoyl)-(2-methoxyethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[2-[(4-ethoxy-4-oxobutanoyl)-(2-methoxyethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)CCC(=O)N(CCOC)C(C)C(=O)c1c(C)[nH]c(C(=O)OCC)c1C.
What is the InChIKey of ethyl 4-[2-[(4-ethoxy-4-oxobutanoyl)-(2-methoxyethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is KTFHQELDOVXNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O7/c1-7-29-17(25)10-9-16(24)23(11-12-28-6)15(5)20(26)18-13(3)19(22-14(18)4)21(27)30-8-2/h15,22H,7-12H2,1-6H3.
What are the key properties of ethyl 4-[2-[(4-ethoxy-4-oxobutanoyl)-(2-methoxyethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[2-[(4-ethoxy-4-oxobutanoyl)-(2-methoxyethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 424.49 g/mol, XLogP of 2.20, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(4-ethoxy-4-oxobutanoyl)-(2-methoxyethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 46130587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).