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

C20H30N2O4 — CID 42822628

IUPACmethyl 4-[2-[cyclopropanecarbonyl(3-methylbutyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]c(C)c(C(=O)C(C)N(CCC(C)C)C(=O)C2CC2)c1C
InChIInChI=1S/C20H30N2O4/c1-11(2)9-10-22(19(24)15-7-8-15)14(5)18(23)16-12(3)17(20(25)26-6)21-13(16)4/h11,14-15,21H,7-10H2,1-6H3
InChIKeyXZRUCGLZZYYGDD-UHFFFAOYSA-N
MW362.47 g/mol
LogP3.27
Rot. Bonds8

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

methyl 4-[2-[cyclopropanecarbonyl(3-methylbutyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 42822628) has the molecular formula C20H30N2O4 and a molecular weight of 362.47 g/mol. Its IUPAC name is methyl 4-[2-[cyclopropanecarbonyl(3-methylbutyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[cyclopropanecarbonyl(3-methylbutyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID42822628
Molecular FormulaC20H30N2O4
Molecular Weight362.47 g/mol
Exact Mass362.22
IUPAC Namemethyl 4-[2-[cyclopropanecarbonyl(3-methylbutyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]c(C)c(C(=O)C(C)N(CCC(C)C)C(=O)C2CC2)c1C
InChIInChI=1S/C20H30N2O4/c1-11(2)9-10-22(19(24)15-7-8-15)14(5)18(23)16-12(3)17(20(25)26-6)21-13(16)4/h11,14-15,21H,7-10H2,1-6H3
InChIKeyXZRUCGLZZYYGDD-UHFFFAOYSA-N
XLogP3.27
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[(2R)-2-[cyclopropanecarbonyl(3-methylbutyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141366
methyl 3,5-dimethyl-4-[2-[3-methylbutyl(propanoyl)amino]propanoyl]-1H-pyrrole-2-carboxylate
CID 42822626
methyl 4-[2-[cyclopropanecarbonyl(methyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42675046
methyl 4-[(2R)-2-[cyclopropanecarbonyl-[[(2R)-oxolan-2-yl]methyl]amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141656
methyl 4-[2-[cyclopropanecarbonyl(pyridin-2-ylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42822618
methyl 4-[2-[cyclopentanecarbonyl(3-methylbutyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 83279903
ethyl 4-[2-[cyclobutanecarbonyl(propyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674425
ethyl 4-[(2S)-2-[cyclobutanecarbonyl(2-methylpropyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141227
methyl 4-[2-[(4-methoxybenzoyl)-(3-methylbutyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42822625
methyl 4-[(2R)-2-[cyclobutanecarbonyl(cyclohexyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141973
methyl 4-[2-[cyclobutanecarbonyl(furan-2-ylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674368
ethyl 4-[2-[cyclopentanecarbonyl(ethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674766

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[cyclopropanecarbonyl(3-methylbutyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[2-[cyclopropanecarbonyl(3-methylbutyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 42822628) is methyl 4-[2-[cyclopropanecarbonyl(3-methylbutyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[2-[cyclopropanecarbonyl(3-methylbutyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[2-[cyclopropanecarbonyl(3-methylbutyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is COC(=O)c1[nH]c(C)c(C(=O)C(C)N(CCC(C)C)C(=O)C2CC2)c1C.
What is the InChIKey of methyl 4-[2-[cyclopropanecarbonyl(3-methylbutyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is XZRUCGLZZYYGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O4/c1-11(2)9-10-22(19(24)15-7-8-15)14(5)18(23)16-12(3)17(20(25)26-6)21-13(16)4/h11,14-15,21H,7-10H2,1-6H3.
What are the key properties of methyl 4-[2-[cyclopropanecarbonyl(3-methylbutyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
methyl 4-[2-[cyclopropanecarbonyl(3-methylbutyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 362.47 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[cyclopropanecarbonyl(3-methylbutyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 42822628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).