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

C17H26N2O4 — CID 42674580

IUPACmethyl 4-[2-[ethyl(2-methylpropanoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCN(C(=O)C(C)C)C(C)C(=O)c1c(C)[nH]c(C(=O)OC)c1C
InChIInChI=1S/C17H26N2O4/c1-8-19(16(21)9(2)3)12(6)15(20)13-10(4)14(17(22)23-7)18-11(13)5/h9,12,18H,8H2,1-7H3
InChIKeyNKPZJJSPNTWXJX-UHFFFAOYSA-N
MW322.41 g/mol
LogP2.49
Rot. Bonds6

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

methyl 4-[2-[ethyl(2-methylpropanoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 42674580) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is methyl 4-[2-[ethyl(2-methylpropanoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[ethyl(2-methylpropanoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID42674580
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC Namemethyl 4-[2-[ethyl(2-methylpropanoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCN(C(=O)C(C)C)C(C)C(=O)c1c(C)[nH]c(C(=O)OC)c1C
InChIInChI=1S/C17H26N2O4/c1-8-19(16(21)9(2)3)12(6)15(20)13-10(4)14(17(22)23-7)18-11(13)5/h9,12,18H,8H2,1-7H3
InChIKeyNKPZJJSPNTWXJX-UHFFFAOYSA-N
XLogP2.49
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[(2R)-2-[cyclohexylmethyl(2-methylpropanoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141742
ethyl 4-[(2S)-2-[2-methoxyethyl(2-methylpropanoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93139955
methyl 3,5-dimethyl-4-[2-[3-methylbutyl(propanoyl)amino]propanoyl]-1H-pyrrole-2-carboxylate
CID 42822626
methyl 3,5-dimethyl-4-[(2S)-2-[2-methylpropanoyl(pyridin-3-ylmethyl)amino]propanoyl]-1H-pyrrole-2-carboxylate
CID 97499664
methyl 4-[2-[ethylcarbamoyl(2-methoxyethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674514
methyl 4-[(2R)-2-[ethyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141887
methyl 4-[(2S)-2-[3-methoxypropyl(3-methylbutanoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141567
methyl 4-[2-[cyclopropanecarbonyl(3-methylbutyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42822628
ethyl 4-[(2R)-2-[2-methoxyethyl(propan-2-ylcarbamoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93140008
ethyl 4-[2-[cyclopentanecarbonyl(ethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674766
ethyl 3,5-dimethyl-4-[(2R)-2-[2-methylpropanoyl(pyridin-2-ylmethyl)amino]propanoyl]-1H-pyrrole-2-carboxylate
CID 93141854
ethyl 4-[2-[acetyl(propyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674423

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[ethyl(2-methylpropanoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[2-[ethyl(2-methylpropanoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 42674580) is methyl 4-[2-[ethyl(2-methylpropanoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[2-[ethyl(2-methylpropanoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[2-[ethyl(2-methylpropanoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCN(C(=O)C(C)C)C(C)C(=O)c1c(C)[nH]c(C(=O)OC)c1C.
What is the InChIKey of methyl 4-[2-[ethyl(2-methylpropanoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is NKPZJJSPNTWXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-8-19(16(21)9(2)3)12(6)15(20)13-10(4)14(17(22)23-7)18-11(13)5/h9,12,18H,8H2,1-7H3.
What are the key properties of methyl 4-[2-[ethyl(2-methylpropanoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
methyl 4-[2-[ethyl(2-methylpropanoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 322.41 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[ethyl(2-methylpropanoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 42674580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).