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

C18H28N2O5 — CID 42672965

IUPACmethyl 4-[2-[(2-methoxyacetyl)-(3-methylbutyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCOCC(=O)N(CCC(C)C)CC(=O)c1c(C)[nH]c(C(=O)OC)c1C
InChIInChI=1S/C18H28N2O5/c1-11(2)7-8-20(15(22)10-24-5)9-14(21)16-12(3)17(18(23)25-6)19-13(16)4/h11,19H,7-10H2,1-6H3
InChIKeyJBERYBRVHWPASR-UHFFFAOYSA-N
MW352.43 g/mol
LogP2.12
Rot. Bonds9

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

methyl 4-[2-[(2-methoxyacetyl)-(3-methylbutyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 42672965) has the molecular formula C18H28N2O5 and a molecular weight of 352.43 g/mol. Its IUPAC name is methyl 4-[2-[(2-methoxyacetyl)-(3-methylbutyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[(2-methoxyacetyl)-(3-methylbutyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID42672965
Molecular FormulaC18H28N2O5
Molecular Weight352.43 g/mol
Exact Mass352.20
IUPAC Namemethyl 4-[2-[(2-methoxyacetyl)-(3-methylbutyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCOCC(=O)N(CCC(C)C)CC(=O)c1c(C)[nH]c(C(=O)OC)c1C
InChIInChI=1S/C18H28N2O5/c1-11(2)7-8-20(15(22)10-24-5)9-14(21)16-12(3)17(18(23)25-6)19-13(16)4/h11,19H,7-10H2,1-6H3
InChIKeyJBERYBRVHWPASR-UHFFFAOYSA-N
XLogP2.12
TPSA88.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[2-[cyclopentanecarbonyl(3-methylbutyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 83279903
methyl 4-[2-[(3-fluorobenzoyl)-(3-methylbutyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42672963
methyl 1-ethyl-4-[2-[(2-methoxyacetyl)-(3-methylbutyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
CID 42666742
methyl 3,5-dimethyl-4-[2-[3-methylbutanoyl(propan-2-yl)amino]acetyl]-1H-pyrrole-2-carboxylate
CID 42671067
methyl 3,5-dimethyl-4-[2-[3-methylbutyl(propanoyl)amino]propanoyl]-1H-pyrrole-2-carboxylate
CID 42822626
methyl 4-[2-[furan-2-ylmethyl(3-methylbutanoyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42672847
methyl 4-[2-[(3-fluorobenzoyl)-(2-methylpropyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42671054
methyl 3,5-dimethyl-4-[2-[propanoyl(pyridin-4-ylmethyl)amino]acetyl]-1H-pyrrole-2-carboxylate
CID 42672823
methyl 1-ethyl-3,5-dimethyl-4-[2-[3-methylbutyl(propanoyl)amino]acetyl]pyrrole-2-carboxylate
CID 42677871
methyl 4-[2-[benzoyl(ethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42672863
methyl 4-[2-[ethyl-(4-methylbenzoyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42672864
methyl 4-[2-[cyclopropanecarbonyl(3-methylbutyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42822628

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(2-methoxyacetyl)-(3-methylbutyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[2-[(2-methoxyacetyl)-(3-methylbutyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 42672965) is methyl 4-[2-[(2-methoxyacetyl)-(3-methylbutyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[2-[(2-methoxyacetyl)-(3-methylbutyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[2-[(2-methoxyacetyl)-(3-methylbutyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is COCC(=O)N(CCC(C)C)CC(=O)c1c(C)[nH]c(C(=O)OC)c1C.
What is the InChIKey of methyl 4-[2-[(2-methoxyacetyl)-(3-methylbutyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is JBERYBRVHWPASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O5/c1-11(2)7-8-20(15(22)10-24-5)9-14(21)16-12(3)17(18(23)25-6)19-13(16)4/h11,19H,7-10H2,1-6H3.
What are the key properties of methyl 4-[2-[(2-methoxyacetyl)-(3-methylbutyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
methyl 4-[2-[(2-methoxyacetyl)-(3-methylbutyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 352.43 g/mol, XLogP of 2.12, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(2-methoxyacetyl)-(3-methylbutyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 42672965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).