ethyl (2S)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-hydroxypropanoate

C22H26FN3O6 — CID 146476362

IUPACethyl (2S)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-hydroxypropanoate
SMILESCCOC(=O)[C@H](CO)NC(=O)C(=O)c1c(C)c(C(=O)Nc2ccc(F)c(C)c2)c(C)n1C
InChIInChI=1S/C22H26FN3O6/c1-6-32-22(31)16(10-27)25-21(30)19(28)18-12(3)17(13(4)26(18)5)20(29)24-14-7-8-15(23)11(2)9-14/h7-9,16,27H,6,10H2,1-5H3,(H,24,29)(H,25,30)/t16-/m0/s1
InChIKeyANHVUQKBIMFRNU-INIZCTEOSA-N
MW447.46 g/mol
LogP1.56
Rot. Bonds8

About ethyl (2S)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-hydroxypropanoate

ethyl (2S)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-hydroxypropanoate (PubChem CID 146476362) has the molecular formula C22H26FN3O6 and a molecular weight of 447.46 g/mol. Its IUPAC name is ethyl (2S)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-hydroxypropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-hydroxypropanoate
PubChem CID146476362
Molecular FormulaC22H26FN3O6
Molecular Weight447.46 g/mol
Exact Mass447.18
IUPAC Nameethyl (2S)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-hydroxypropanoate
SMILESCCOC(=O)[C@H](CO)NC(=O)C(=O)c1c(C)c(C(=O)Nc2ccc(F)c(C)c2)c(C)n1C
InChIInChI=1S/C22H26FN3O6/c1-6-32-22(31)16(10-27)25-21(30)19(28)18-12(3)17(13(4)26(18)5)20(29)24-14-7-8-15(23)11(2)9-14/h7-9,16,27H,6,10H2,1-5H3,(H,24,29)(H,25,30)/t16-/m0/s1
InChIKeyANHVUQKBIMFRNU-INIZCTEOSA-N
XLogP1.56
TPSA126.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-hydroxypropanoic acid
CID 146450034
N-(4-fluoro-3-methylphenyl)-5-[2-(1-hydroxypropan-2-ylamino)-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide
CID 146450113
N-(4-fluoro-3-methylphenyl)-5-[2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide
CID 159490142
N-(4-fluoro-3-methylphenyl)-5-[2-[[(2R,3R)-3-hydroxybutan-2-yl]amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide
CID 146450309
5-[2-[[(2R)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide
CID 146449926
4-chloro-N-(4-fluoro-3-methylphenyl)-5-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoacetyl]-1,2-dimethylpyrrole-3-carboxamide
CID 146535496
N-(4-fluoro-3-methylphenyl)-5-[2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide
CID 146450067
N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[1-(2-methyl-1,3-oxazol-5-yl)ethylamino]-2-oxoacetyl]pyrrole-3-carboxamide
CID 159132150
5-[2-(3,4-difluoroanilino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,2,4-trimethylpyrrole-3-carboxamide
CID 146450352
5-[2-[(1-ethyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide
CID 161415412
ethyl (2S)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-hydroxypropanoate;N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)amino]-2-oxoacetyl]pyrrole-3-carboxamide;N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-(3-tricyclo[3.3.1.03,7]nonanylamino)acetyl]pyrrole-3-carboxamide;N-(2-fluoro-4-pyridinyl)-1,2,4-trimethyl-5-[2-oxo-2-(3-tricyclo[3.3.1.03,7]nonanylamino)acetyl]pyrrole-3-carboxamide
CID 161408491
5-[2-[[3-fluoro-1-(hydroxymethyl)-3-methylcyclobutyl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide
CID 161359657

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-hydroxypropanoate?
The IUPAC name of ethyl (2S)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-hydroxypropanoate (CID 146476362) is ethyl (2S)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-hydroxypropanoate.
What is the SMILES notation for ethyl (2S)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-hydroxypropanoate?
The canonical SMILES for ethyl (2S)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-hydroxypropanoate is CCOC(=O)[C@H](CO)NC(=O)C(=O)c1c(C)c(C(=O)Nc2ccc(F)c(C)c2)c(C)n1C.
What is the InChIKey of ethyl (2S)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-hydroxypropanoate?
The InChIKey is ANHVUQKBIMFRNU-INIZCTEOSA-N. The full InChI is InChI=1S/C22H26FN3O6/c1-6-32-22(31)16(10-27)25-21(30)19(28)18-12(3)17(13(4)26(18)5)20(29)24-14-7-8-15(23)11(2)9-14/h7-9,16,27H,6,10H2,1-5H3,(H,24,29)(H,25,30)/t16-/m0/s1.
What are the key properties of ethyl (2S)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-hydroxypropanoate?
ethyl (2S)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-hydroxypropanoate has a molecular weight of 447.46 g/mol, XLogP of 1.56, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-hydroxypropanoate is sourced from PubChem (CID 146476362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).