(2R)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-hydroxypropanoic acid

C20H22FN3O6 — CID 146450034

IUPAC(2R)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-hydroxypropanoic acid
SMILESCc1cc(NC(=O)c2c(C)c(C(=O)C(=O)N[C@H](CO)C(=O)O)n(C)c2C)ccc1F
InChIInChI=1S/C20H22FN3O6/c1-9-7-12(5-6-13(9)21)22-18(27)15-10(2)16(24(4)11(15)3)17(26)19(28)23-14(8-25)20(29)30/h5-7,14,25H,8H2,1-4H3,(H,22,27)(H,23,28)(H,29,30)/t14-/m1/s1
InChIKeyWYBRWQCKMZGPGV-CQSZACIVSA-N
MW419.41 g/mol
LogP1.09
Rot. Bonds7

About (2R)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-hydroxypropanoic acid

(2R)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-hydroxypropanoic acid (PubChem CID 146450034) has the molecular formula C20H22FN3O6 and a molecular weight of 419.41 g/mol. Its IUPAC name is (2R)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-hydroxypropanoic acid
PubChem CID146450034
Molecular FormulaC20H22FN3O6
Molecular Weight419.41 g/mol
Exact Mass419.15
IUPAC Name(2R)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-hydroxypropanoic acid
SMILESCc1cc(NC(=O)c2c(C)c(C(=O)C(=O)N[C@H](CO)C(=O)O)n(C)c2C)ccc1F
InChIInChI=1S/C20H22FN3O6/c1-9-7-12(5-6-13(9)21)22-18(27)15-10(2)16(24(4)11(15)3)17(26)19(28)23-14(8-25)20(29)30/h5-7,14,25H,8H2,1-4H3,(H,22,27)(H,23,28)(H,29,30)/t14-/m1/s1
InChIKeyWYBRWQCKMZGPGV-CQSZACIVSA-N
XLogP1.09
TPSA137.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 51.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-hydroxypropanoate
CID 146476362
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
5-[2-[[3-fluoro-1-(hydroxymethyl)-3-methylcyclobutyl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide
CID 161359657
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
N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[(1-methylcyclopentyl)amino]-2-oxoacetyl]pyrrole-3-carboxamide
CID 146534973
5-[2-(2-adamantylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide
CID 146449826

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of (2R)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-hydroxypropanoic acid (CID 146450034) is (2R)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2R)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for (2R)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-hydroxypropanoic acid is Cc1cc(NC(=O)c2c(C)c(C(=O)C(=O)N[C@H](CO)C(=O)O)n(C)c2C)ccc1F.
What is the InChIKey of (2R)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-hydroxypropanoic acid?
The InChIKey is WYBRWQCKMZGPGV-CQSZACIVSA-N. The full InChI is InChI=1S/C20H22FN3O6/c1-9-7-12(5-6-13(9)21)22-18(27)15-10(2)16(24(4)11(15)3)17(26)19(28)23-14(8-25)20(29)30/h5-7,14,25H,8H2,1-4H3,(H,22,27)(H,23,28)(H,29,30)/t14-/m1/s1.
What are the key properties of (2R)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-hydroxypropanoic acid?
(2R)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-hydroxypropanoic acid has a molecular weight of 419.41 g/mol, XLogP of 1.09, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 146450034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).