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

C19H30N2O4 — CID 42822626

IUPACmethyl 3,5-dimethyl-4-[2-[3-methylbutyl(propanoyl)amino]propanoyl]-1H-pyrrole-2-carboxylate
SMILESCCC(=O)N(CCC(C)C)C(C)C(=O)c1c(C)[nH]c(C(=O)OC)c1C
InChIInChI=1S/C19H30N2O4/c1-8-15(22)21(10-9-11(2)3)14(6)18(23)16-12(4)17(19(24)25-7)20-13(16)5/h11,14,20H,8-10H2,1-7H3
InChIKeyGTRBTIVGNWRIFQ-UHFFFAOYSA-N
MW350.46 g/mol
LogP3.27
Rot. Bonds8

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

methyl 3,5-dimethyl-4-[2-[3-methylbutyl(propanoyl)amino]propanoyl]-1H-pyrrole-2-carboxylate (PubChem CID 42822626) has the molecular formula C19H30N2O4 and a molecular weight of 350.46 g/mol. Its IUPAC name is methyl 3,5-dimethyl-4-[2-[3-methylbutyl(propanoyl)amino]propanoyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3,5-dimethyl-4-[2-[3-methylbutyl(propanoyl)amino]propanoyl]-1H-pyrrole-2-carboxylate
PubChem CID42822626
Molecular FormulaC19H30N2O4
Molecular Weight350.46 g/mol
Exact Mass350.22
IUPAC Namemethyl 3,5-dimethyl-4-[2-[3-methylbutyl(propanoyl)amino]propanoyl]-1H-pyrrole-2-carboxylate
SMILESCCC(=O)N(CCC(C)C)C(C)C(=O)c1c(C)[nH]c(C(=O)OC)c1C
InChIInChI=1S/C19H30N2O4/c1-8-15(22)21(10-9-11(2)3)14(6)18(23)16-12(4)17(19(24)25-7)20-13(16)5/h11,14,20H,8-10H2,1-7H3
InChIKeyGTRBTIVGNWRIFQ-UHFFFAOYSA-N
XLogP3.27
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[2-[cyclopropanecarbonyl(3-methylbutyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42822628
ethyl 4-[(2R)-2-[cyclopropanecarbonyl(3-methylbutyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141366
methyl 4-[2-[(4-methoxybenzoyl)-(3-methylbutyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42822625
methyl 4-[(2S)-2-[3-methoxypropyl(3-methylbutanoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141567
methyl 4-[2-[ethyl(2-methylpropanoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674580
methyl 4-[2-[ethylcarbamoyl(2-methoxyethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674514
methyl 1,3,5-trimethyl-4-[(2R)-2-[3-methylbutyl(propanoyl)amino]propanoyl]pyrrole-2-carboxylate
CID 93144557
ethyl 4-[2-[3-methoxypropyl(3-methylbutanoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42822503
ethyl 4-[(2R)-2-[2-methoxyethyl(propan-2-ylcarbamoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93140008
ethyl 4-[2-[acetyl(propyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674423
ethyl 4-[(2S)-2-[2-methoxyethyl(2-methylpropanoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93139955
ethyl 4-[2-[(4-ethoxy-4-oxobutanoyl)-(2-methoxyethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 46130587

Frequently Asked Questions

What is the IUPAC name of methyl 3,5-dimethyl-4-[2-[3-methylbutyl(propanoyl)amino]propanoyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 3,5-dimethyl-4-[2-[3-methylbutyl(propanoyl)amino]propanoyl]-1H-pyrrole-2-carboxylate (CID 42822626) is methyl 3,5-dimethyl-4-[2-[3-methylbutyl(propanoyl)amino]propanoyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3,5-dimethyl-4-[2-[3-methylbutyl(propanoyl)amino]propanoyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 3,5-dimethyl-4-[2-[3-methylbutyl(propanoyl)amino]propanoyl]-1H-pyrrole-2-carboxylate is CCC(=O)N(CCC(C)C)C(C)C(=O)c1c(C)[nH]c(C(=O)OC)c1C.
What is the InChIKey of methyl 3,5-dimethyl-4-[2-[3-methylbutyl(propanoyl)amino]propanoyl]-1H-pyrrole-2-carboxylate?
The InChIKey is GTRBTIVGNWRIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O4/c1-8-15(22)21(10-9-11(2)3)14(6)18(23)16-12(4)17(19(24)25-7)20-13(16)5/h11,14,20H,8-10H2,1-7H3.
What are the key properties of methyl 3,5-dimethyl-4-[2-[3-methylbutyl(propanoyl)amino]propanoyl]-1H-pyrrole-2-carboxylate?
methyl 3,5-dimethyl-4-[2-[3-methylbutyl(propanoyl)amino]propanoyl]-1H-pyrrole-2-carboxylate has a molecular weight of 350.46 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 3,5-dimethyl-4-[2-[3-methylbutyl(propanoyl)amino]propanoyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 42822626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).