methyl 4-[2-[cyclopentanecarbonyl(3-methylbutyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C21H32N2O4 — CID 83279903

IUPACmethyl 4-[2-[cyclopentanecarbonyl(3-methylbutyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]c(C)c(C(=O)CN(CCC(C)C)C(=O)C2CCCC2)c1C
InChIInChI=1S/C21H32N2O4/c1-13(2)10-11-23(20(25)16-8-6-7-9-16)12-17(24)18-14(3)19(21(26)27-5)22-15(18)4/h13,16,22H,6-12H2,1-5H3
InChIKeySANKHABRGUAFJW-UHFFFAOYSA-N
MW376.50 g/mol
LogP3.67
Rot. Bonds8

About methyl 4-[2-[cyclopentanecarbonyl(3-methylbutyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

methyl 4-[2-[cyclopentanecarbonyl(3-methylbutyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 83279903) has the molecular formula C21H32N2O4 and a molecular weight of 376.50 g/mol. Its IUPAC name is methyl 4-[2-[cyclopentanecarbonyl(3-methylbutyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[cyclopentanecarbonyl(3-methylbutyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID83279903
Molecular FormulaC21H32N2O4
Molecular Weight376.50 g/mol
Exact Mass376.24
IUPAC Namemethyl 4-[2-[cyclopentanecarbonyl(3-methylbutyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]c(C)c(C(=O)CN(CCC(C)C)C(=O)C2CCCC2)c1C
InChIInChI=1S/C21H32N2O4/c1-13(2)10-11-23(20(25)16-8-6-7-9-16)12-17(24)18-14(3)19(21(26)27-5)22-15(18)4/h13,16,22H,6-12H2,1-5H3
InChIKeySANKHABRGUAFJW-UHFFFAOYSA-N
XLogP3.67
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[2-[(2-methoxyacetyl)-(3-methylbutyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42672965
methyl 4-[2-[cyclopropanecarbonyl(3-methylbutyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42822628
methyl 4-[2-[cyclobutanecarbonyl(3-methylbutyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42677867
methyl 4-[2-[(3-fluorobenzoyl)-(3-methylbutyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42672963
methyl 4-[(2R)-2-[cyclobutanecarbonyl(cyclohexyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141973
methyl 3,5-dimethyl-4-[2-[3-methylbutanoyl(propan-2-yl)amino]acetyl]-1H-pyrrole-2-carboxylate
CID 42671067
methyl 4-[2-[cyclopropanecarbonyl(methyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42675046
ethyl 4-[(2R)-2-[cyclopropanecarbonyl(3-methylbutyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141366
methyl 5-[2-[cyclopentyl(methyl)amino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 18124975
methyl 3,5-dimethyl-4-[2-[3-methylbutyl(propanoyl)amino]propanoyl]-1H-pyrrole-2-carboxylate
CID 42822626
methyl 4-[2-[(3-fluorobenzoyl)-(2-methylpropyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42671054
methyl 4-[2-[furan-2-ylmethyl(3-methylbutanoyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42672847

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[cyclopentanecarbonyl(3-methylbutyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[2-[cyclopentanecarbonyl(3-methylbutyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 83279903) is methyl 4-[2-[cyclopentanecarbonyl(3-methylbutyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[2-[cyclopentanecarbonyl(3-methylbutyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[2-[cyclopentanecarbonyl(3-methylbutyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is COC(=O)c1[nH]c(C)c(C(=O)CN(CCC(C)C)C(=O)C2CCCC2)c1C.
What is the InChIKey of methyl 4-[2-[cyclopentanecarbonyl(3-methylbutyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is SANKHABRGUAFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O4/c1-13(2)10-11-23(20(25)16-8-6-7-9-16)12-17(24)18-14(3)19(21(26)27-5)22-15(18)4/h13,16,22H,6-12H2,1-5H3.
What are the key properties of methyl 4-[2-[cyclopentanecarbonyl(3-methylbutyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
methyl 4-[2-[cyclopentanecarbonyl(3-methylbutyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 376.50 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[cyclopentanecarbonyl(3-methylbutyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 83279903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).