(2S,4R)-4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]pyrrolidine-2-carboxylic acid

C27H26F2N6O6 — CID 135501173

IUPAC(2S,4R)-4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]pyrrolidine-2-carboxylic acid
SMILES[H]/N=C(\N)c1ccc(O)c(Oc2nc(Oc3cccc(C4=NCCN4C)c3)c(F)c(O[C@H]3CN[C@H](C(=O)O)C3)c2F)c1
InChIInChI=1S/C27H26F2N6O6/c1-35-8-7-32-24(35)14-3-2-4-15(9-14)40-25-20(28)22(39-16-11-17(27(37)38)33-12-16)21(29)26(34-25)41-19-10-13(23(30)31)5-6-18(19)36/h2-6,9-10,16-17,33,36H,7-8,11-12H2,1H3,(H3,30,31)(H,37,38)/t16-,17+/m1/s1
InChIKeyVNQPTQBZRMCGSE-SJORKVTESA-N
MW568.54 g/mol
LogP2.82
Rot. Bonds9

About (2S,4R)-4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]pyrrolidine-2-carboxylic acid

(2S,4R)-4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]pyrrolidine-2-carboxylic acid (PubChem CID 135501173) has the molecular formula C27H26F2N6O6 and a molecular weight of 568.54 g/mol. Its IUPAC name is (2S,4R)-4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]pyrrolidine-2-carboxylic acid
PubChem CID135501173
Molecular FormulaC27H26F2N6O6
Molecular Weight568.54 g/mol
Exact Mass568.19
IUPAC Name(2S,4R)-4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]pyrrolidine-2-carboxylic acid
SMILES[H]/N=C(\N)c1ccc(O)c(Oc2nc(Oc3cccc(C4=NCCN4C)c3)c(F)c(O[C@H]3CN[C@H](C(=O)O)C3)c2F)c1
InChIInChI=1S/C27H26F2N6O6/c1-35-8-7-32-24(35)14-3-2-4-15(9-14)40-25-20(28)22(39-16-11-17(27(37)38)33-12-16)21(29)26(34-25)41-19-10-13(23(30)31)5-6-18(19)36/h2-6,9-10,16-17,33,36H,7-8,11-12H2,1H3,(H3,30,31)(H,37,38)/t16-,17+/m1/s1
InChIKeyVNQPTQBZRMCGSE-SJORKVTESA-N
XLogP2.82
TPSA175.61 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.54
LogP ≤ 52.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]pyrrolidine-2-carboxylic acid (CID 135501173) is (2S,4R)-4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]pyrrolidine-2-carboxylic acid is [H]/N=C(\N)c1ccc(O)c(Oc2nc(Oc3cccc(C4=NCCN4C)c3)c(F)c(O[C@H]3CN[C@H](C(=O)O)C3)c2F)c1.
What is the InChIKey of (2S,4R)-4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]pyrrolidine-2-carboxylic acid?
The InChIKey is VNQPTQBZRMCGSE-SJORKVTESA-N. The full InChI is InChI=1S/C27H26F2N6O6/c1-35-8-7-32-24(35)14-3-2-4-15(9-14)40-25-20(28)22(39-16-11-17(27(37)38)33-12-16)21(29)26(34-25)41-19-10-13(23(30)31)5-6-18(19)36/h2-6,9-10,16-17,33,36H,7-8,11-12H2,1H3,(H3,30,31)(H,37,38)/t16-,17+/m1/s1.
What are the key properties of (2S,4R)-4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]pyrrolidine-2-carboxylic acid?
(2S,4R)-4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]pyrrolidine-2-carboxylic acid has a molecular weight of 568.54 g/mol, XLogP of 2.82, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 135501173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).