ethyl 4-[2-[cyclopropyl(octanoyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate

C23H36N2O4 — CID 46130264

IUPACethyl 4-[2-[cyclopropyl(octanoyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
SMILESCCCCCCCC(=O)N(CC(=O)c1c(C)c(C(=O)OCC)n(C)c1C)C1CC1
InChIInChI=1S/C23H36N2O4/c1-6-8-9-10-11-12-20(27)25(18-13-14-18)15-19(26)21-16(3)22(23(28)29-7-2)24(5)17(21)4/h18H,6-15H2,1-5H3
InChIKeyQLWPMARIKLHITM-UHFFFAOYSA-N
MW404.55 g/mol
LogP4.35
Rot. Bonds12

About ethyl 4-[2-[cyclopropyl(octanoyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate

ethyl 4-[2-[cyclopropyl(octanoyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate (PubChem CID 46130264) has the molecular formula C23H36N2O4 and a molecular weight of 404.55 g/mol. Its IUPAC name is ethyl 4-[2-[cyclopropyl(octanoyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[cyclopropyl(octanoyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
PubChem CID46130264
Molecular FormulaC23H36N2O4
Molecular Weight404.55 g/mol
Exact Mass404.27
IUPAC Nameethyl 4-[2-[cyclopropyl(octanoyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
SMILESCCCCCCCC(=O)N(CC(=O)c1c(C)c(C(=O)OCC)n(C)c1C)C1CC1
InChIInChI=1S/C23H36N2O4/c1-6-8-9-10-11-12-20(27)25(18-13-14-18)15-19(26)21-16(3)22(23(28)29-7-2)24(5)17(21)4/h18H,6-15H2,1-5H3
InChIKeyQLWPMARIKLHITM-UHFFFAOYSA-N
XLogP4.35
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[2-[benzoyl(cyclopropyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42800329
ethyl 4-[2-[cyclobutanecarbonyl(cyclohexyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42672737
ethyl 4-[2-[cyclopentanecarbonyl(propyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42670598
methyl 4-[2-[benzoyl(cyclopropyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42675895
ethyl 4-[2-[cyclopropyl-[(E)-2-phenylethenyl]sulfonylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 46130659
ethyl 1,3,5-trimethyl-4-[2-[propan-2-yl(propan-2-ylcarbamoyl)amino]acetyl]pyrrole-2-carboxylate
CID 42671223
ethyl 1,3,5-trimethyl-4-[2-[3-methylbutanoyl(propyl)amino]acetyl]pyrrole-2-carboxylate
CID 42821168
2-[cyclopropyl(nonanoyl)amino]acetic acid
CID 54945844
ethyl 4-[2-[2-methoxyethyl(propanoyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42671191
ethyl 4-[2-(3-methoxypropylamino)acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42670509
methyl 4-[2-[cyclopropanecarbonyl(3-ethoxypropyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677004
ethyl 1,3,5-trimethyl-4-[[(1R,2R)-2-methylcyclohexyl]carbamoyl]pyrrole-2-carboxylate
CID 40516745

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[cyclopropyl(octanoyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[2-[cyclopropyl(octanoyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate (CID 46130264) is ethyl 4-[2-[cyclopropyl(octanoyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[2-[cyclopropyl(octanoyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[2-[cyclopropyl(octanoyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate is CCCCCCCC(=O)N(CC(=O)c1c(C)c(C(=O)OCC)n(C)c1C)C1CC1.
What is the InChIKey of ethyl 4-[2-[cyclopropyl(octanoyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The InChIKey is QLWPMARIKLHITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O4/c1-6-8-9-10-11-12-20(27)25(18-13-14-18)15-19(26)21-16(3)22(23(28)29-7-2)24(5)17(21)4/h18H,6-15H2,1-5H3.
What are the key properties of ethyl 4-[2-[cyclopropyl(octanoyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate?
ethyl 4-[2-[cyclopropyl(octanoyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate has a molecular weight of 404.55 g/mol, XLogP of 4.35, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[cyclopropyl(octanoyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate is sourced from PubChem (CID 46130264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).