methyl 5-[(2-amino-2-oxo-1-phenylethyl)carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate

C18H21N3O4 — CID 51315314

IUPACmethyl 5-[(2-amino-2-oxo-1-phenylethyl)carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
SMILESCCc1[nH]c(C(=O)NC(C(N)=O)c2ccccc2)c(C)c1C(=O)OC
InChIInChI=1S/C18H21N3O4/c1-4-12-13(18(24)25-3)10(2)14(20-12)17(23)21-15(16(19)22)11-8-6-5-7-9-11/h5-9,15,20H,4H2,1-3H3,(H2,19,22)(H,21,23)
InChIKeyBNTJRLYCQWNXMZ-UHFFFAOYSA-N
MW343.38 g/mol
LogP1.63
Rot. Bonds6

About methyl 5-[(2-amino-2-oxo-1-phenylethyl)carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate

methyl 5-[(2-amino-2-oxo-1-phenylethyl)carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate (PubChem CID 51315314) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is methyl 5-[(2-amino-2-oxo-1-phenylethyl)carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2-amino-2-oxo-1-phenylethyl)carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
PubChem CID51315314
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Namemethyl 5-[(2-amino-2-oxo-1-phenylethyl)carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
SMILESCCc1[nH]c(C(=O)NC(C(N)=O)c2ccccc2)c(C)c1C(=O)OC
InChIInChI=1S/C18H21N3O4/c1-4-12-13(18(24)25-3)10(2)14(20-12)17(23)21-15(16(19)22)11-8-6-5-7-9-11/h5-9,15,20H,4H2,1-3H3,(H2,19,22)(H,21,23)
InChIKeyBNTJRLYCQWNXMZ-UHFFFAOYSA-N
XLogP1.63
TPSA114.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze methyl 5-[(2-amino-2-oxo-1-phenylethyl)carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl 5-acetyl-2-[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 55492124
methyl 5-[(1-amino-1-oxopropan-2-yl)carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
CID 134045726
methyl 2-ethyl-4-methyl-5-[[phenyl(pyridin-2-yl)methyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 46554484
5-ethyl-4-methoxycarbonyl-3-methyl-1H-pyrrole-2-carboxylic acid
CID 2446824
methyl 2-ethyl-5-(ethylcarbamoyl)-4-methyl-1H-pyrrole-3-carboxylate
CID 47123246
methyl 5-[[1-(4-bromophenyl)-3-methoxy-3-oxopropyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
CID 55439808
methyl 5-(1-cyclopropylethylcarbamoyl)-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
CID 47123942
methyl 2-ethyl-4-methyl-5-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylcarbamoyl)-1H-pyrrole-3-carboxylate
CID 51187269
ethyl 5-(benzhydrylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7930994
methyl 2-ethyl-5-[[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamoyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 31141082
methyl (2R)-2-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]-2-phenylacetate
CID 95295438
N-[(1S)-2-amino-2-oxo-1-phenylethyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
CID 72866160

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2-amino-2-oxo-1-phenylethyl)carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[(2-amino-2-oxo-1-phenylethyl)carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate (CID 51315314) is methyl 5-[(2-amino-2-oxo-1-phenylethyl)carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[(2-amino-2-oxo-1-phenylethyl)carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[(2-amino-2-oxo-1-phenylethyl)carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate is CCc1[nH]c(C(=O)NC(C(N)=O)c2ccccc2)c(C)c1C(=O)OC.
What is the InChIKey of methyl 5-[(2-amino-2-oxo-1-phenylethyl)carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate?
The InChIKey is BNTJRLYCQWNXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-4-12-13(18(24)25-3)10(2)14(20-12)17(23)21-15(16(19)22)11-8-6-5-7-9-11/h5-9,15,20H,4H2,1-3H3,(H2,19,22)(H,21,23).
What are the key properties of methyl 5-[(2-amino-2-oxo-1-phenylethyl)carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate?
methyl 5-[(2-amino-2-oxo-1-phenylethyl)carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 343.38 g/mol, XLogP of 1.63, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2-amino-2-oxo-1-phenylethyl)carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 51315314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).