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

C21H25N3O4 — CID 42822618

IUPACmethyl 4-[2-[cyclopropanecarbonyl(pyridin-2-ylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]c(C)c(C(=O)C(C)N(Cc2ccccn2)C(=O)C2CC2)c1C
InChIInChI=1S/C21H25N3O4/c1-12-17(13(2)23-18(12)21(27)28-4)19(25)14(3)24(20(26)15-8-9-15)11-16-7-5-6-10-22-16/h5-7,10,14-15,23H,8-9,11H2,1-4H3
InChIKeyARJPOOZWSUOWCZ-UHFFFAOYSA-N
MW383.45 g/mol
LogP2.82
Rot. Bonds7

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

methyl 4-[2-[cyclopropanecarbonyl(pyridin-2-ylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 42822618) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is methyl 4-[2-[cyclopropanecarbonyl(pyridin-2-ylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[cyclopropanecarbonyl(pyridin-2-ylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID42822618
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Namemethyl 4-[2-[cyclopropanecarbonyl(pyridin-2-ylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]c(C)c(C(=O)C(C)N(Cc2ccccn2)C(=O)C2CC2)c1C
InChIInChI=1S/C21H25N3O4/c1-12-17(13(2)23-18(12)21(27)28-4)19(25)14(3)24(20(26)15-8-9-15)11-16-7-5-6-10-22-16/h5-7,10,14-15,23H,8-9,11H2,1-4H3
InChIKeyARJPOOZWSUOWCZ-UHFFFAOYSA-N
XLogP2.82
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[2-[cyclopropanecarbonyl(pyridin-2-ylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

ethyl 4-[2-[cyclopropanecarbonyl(pyridin-2-ylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674780
methyl 4-[2-[(4-chlorobenzoyl)-(pyridin-2-ylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42675024
ethyl 3,5-dimethyl-4-[(2R)-2-[2-methylpropanoyl(pyridin-2-ylmethyl)amino]propanoyl]-1H-pyrrole-2-carboxylate
CID 93141854
methyl 4-[2-[cyclopropanecarbonyl(3-methylbutyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42822628
methyl 4-[2-[cyclobutanecarbonyl(furan-2-ylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674368
ethyl 4-[(2R)-2-[(2-chlorobenzoyl)-(pyridin-2-ylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141858
ethyl 4-[(2R)-2-[(4-fluorobenzoyl)-(pyridin-2-ylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141850
ethyl 3,5-dimethyl-4-[(2R)-2-[(4-methylbenzoyl)-(pyridin-2-ylmethyl)amino]propanoyl]-1H-pyrrole-2-carboxylate
CID 93141866
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
ethyl 4-[(2S)-2-[acetyl(2-pyridin-2-ylethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141761
ethyl 4-[(2S)-2-[benzoyl(2-pyridin-2-ylethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141775

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[cyclopropanecarbonyl(pyridin-2-ylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[2-[cyclopropanecarbonyl(pyridin-2-ylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 42822618) is methyl 4-[2-[cyclopropanecarbonyl(pyridin-2-ylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[2-[cyclopropanecarbonyl(pyridin-2-ylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[2-[cyclopropanecarbonyl(pyridin-2-ylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is COC(=O)c1[nH]c(C)c(C(=O)C(C)N(Cc2ccccn2)C(=O)C2CC2)c1C.
What is the InChIKey of methyl 4-[2-[cyclopropanecarbonyl(pyridin-2-ylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is ARJPOOZWSUOWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-12-17(13(2)23-18(12)21(27)28-4)19(25)14(3)24(20(26)15-8-9-15)11-16-7-5-6-10-22-16/h5-7,10,14-15,23H,8-9,11H2,1-4H3.
What are the key properties of methyl 4-[2-[cyclopropanecarbonyl(pyridin-2-ylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
methyl 4-[2-[cyclopropanecarbonyl(pyridin-2-ylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 383.45 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[cyclopropanecarbonyl(pyridin-2-ylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 42822618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).