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

C21H32N2O4 — CID 93141366

IUPACethyl 4-[(2R)-2-[cyclopropanecarbonyl(3-methylbutyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)[C@@H](C)N(CCC(C)C)C(=O)C2CC2)c1C
InChIInChI=1S/C21H32N2O4/c1-7-27-21(26)18-13(4)17(14(5)22-18)19(24)15(6)23(11-10-12(2)3)20(25)16-8-9-16/h12,15-16,22H,7-11H2,1-6H3/t15-/m1/s1
InChIKeyFQJJIZWEKFXCJA-OAHLLOKOSA-N
MW376.50 g/mol
LogP3.66
Rot. Bonds9

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

ethyl 4-[(2R)-2-[cyclopropanecarbonyl(3-methylbutyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 93141366) has the molecular formula C21H32N2O4 and a molecular weight of 376.50 g/mol. Its IUPAC name is ethyl 4-[(2R)-2-[cyclopropanecarbonyl(3-methylbutyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2R)-2-[cyclopropanecarbonyl(3-methylbutyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID93141366
Molecular FormulaC21H32N2O4
Molecular Weight376.50 g/mol
Exact Mass376.24
IUPAC Nameethyl 4-[(2R)-2-[cyclopropanecarbonyl(3-methylbutyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)[C@@H](C)N(CCC(C)C)C(=O)C2CC2)c1C
InChIInChI=1S/C21H32N2O4/c1-7-27-21(26)18-13(4)17(14(5)22-18)19(24)15(6)23(11-10-12(2)3)20(25)16-8-9-16/h12,15-16,22H,7-11H2,1-6H3/t15-/m1/s1
InChIKeyFQJJIZWEKFXCJA-OAHLLOKOSA-N
XLogP3.66
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[(2R)-2-[cyclopropanecarbonyl(3-methylbutyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate with MolForge

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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-[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
ethyl 4-[2-[cyclopentanecarbonyl(ethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674766
ethyl 4-[(2S)-2-[cyclopropanecarbonyl(prop-2-enyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141393
ethyl 4-[2-[cyclopropanecarbonyl(propan-2-yl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42800474
methyl 3,5-dimethyl-4-[2-[3-methylbutyl(propanoyl)amino]propanoyl]-1H-pyrrole-2-carboxylate
CID 42822626
ethyl 4-[2-[cyclobutanecarbonyl(methyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674495
ethyl 4-[2-[cyclobutanecarbonyl(propan-2-yl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42672487
ethyl 4-[2-[cyclopropanecarbonyl(pyridin-2-ylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674780
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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2R)-2-[cyclopropanecarbonyl(3-methylbutyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[(2R)-2-[cyclopropanecarbonyl(3-methylbutyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 93141366) is ethyl 4-[(2R)-2-[cyclopropanecarbonyl(3-methylbutyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[(2R)-2-[cyclopropanecarbonyl(3-methylbutyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[(2R)-2-[cyclopropanecarbonyl(3-methylbutyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)[C@@H](C)N(CCC(C)C)C(=O)C2CC2)c1C.
What is the InChIKey of ethyl 4-[(2R)-2-[cyclopropanecarbonyl(3-methylbutyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is FQJJIZWEKFXCJA-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H32N2O4/c1-7-27-21(26)18-13(4)17(14(5)22-18)19(24)15(6)23(11-10-12(2)3)20(25)16-8-9-16/h12,15-16,22H,7-11H2,1-6H3/t15-/m1/s1.
What are the key properties of ethyl 4-[(2R)-2-[cyclopropanecarbonyl(3-methylbutyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[(2R)-2-[cyclopropanecarbonyl(3-methylbutyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 376.50 g/mol, XLogP of 3.66, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2R)-2-[cyclopropanecarbonyl(3-methylbutyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 93141366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).