ethyl (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-carboxylate

C29H30F2N6O6 — CID 135501194

IUPACethyl (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-carboxylate
SMILES[H]/N=C(\N)c1ccc(O)c(Oc2nc(Oc3cccc(C4=NCCN4C)c3)c(F)c(O[C@H]3CN[C@H](C(=O)OCC)C3)c2F)c1
InChIInChI=1S/C29H30F2N6O6/c1-3-40-29(39)19-13-18(14-35-19)41-24-22(30)27(42-17-6-4-5-16(11-17)26-34-9-10-37(26)2)36-28(23(24)31)43-21-12-15(25(32)33)7-8-20(21)38/h4-8,11-12,18-19,35,38H,3,9-10,13-14H2,1-2H3,(H3,32,33)/t18-,19+/m1/s1
InChIKeyAOOVDEATYRPCIJ-MOPGFXCFSA-N
MW596.59 g/mol
LogP3.30
Rot. Bonds10

About ethyl (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-carboxylate

ethyl (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-carboxylate (PubChem CID 135501194) has the molecular formula C29H30F2N6O6 and a molecular weight of 596.59 g/mol. Its IUPAC name is ethyl (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-carboxylate.

Molecular Properties

Compound Nameethyl (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-carboxylate
PubChem CID135501194
Molecular FormulaC29H30F2N6O6
Molecular Weight596.59 g/mol
Exact Mass596.22
IUPAC Nameethyl (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-carboxylate
SMILES[H]/N=C(\N)c1ccc(O)c(Oc2nc(Oc3cccc(C4=NCCN4C)c3)c(F)c(O[C@H]3CN[C@H](C(=O)OCC)C3)c2F)c1
InChIInChI=1S/C29H30F2N6O6/c1-3-40-29(39)19-13-18(14-35-19)41-24-22(30)27(42-17-6-4-5-16(11-17)26-34-9-10-37(26)2)36-28(23(24)31)43-21-12-15(25(32)33)7-8-20(21)38/h4-8,11-12,18-19,35,38H,3,9-10,13-14H2,1-2H3,(H3,32,33)/t18-,19+/m1/s1
InChIKeyAOOVDEATYRPCIJ-MOPGFXCFSA-N
XLogP3.30
TPSA164.61 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.59
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze ethyl (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-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (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-carboxylate?
The IUPAC name of ethyl (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-carboxylate (CID 135501194) is ethyl (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-carboxylate.
What is the SMILES notation for ethyl (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-carboxylate?
The canonical SMILES for ethyl (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-carboxylate is [H]/N=C(\N)c1ccc(O)c(Oc2nc(Oc3cccc(C4=NCCN4C)c3)c(F)c(O[C@H]3CN[C@H](C(=O)OCC)C3)c2F)c1.
What is the InChIKey of ethyl (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-carboxylate?
The InChIKey is AOOVDEATYRPCIJ-MOPGFXCFSA-N. The full InChI is InChI=1S/C29H30F2N6O6/c1-3-40-29(39)19-13-18(14-35-19)41-24-22(30)27(42-17-6-4-5-16(11-17)26-34-9-10-37(26)2)36-28(23(24)31)43-21-12-15(25(32)33)7-8-20(21)38/h4-8,11-12,18-19,35,38H,3,9-10,13-14H2,1-2H3,(H3,32,33)/t18-,19+/m1/s1.
What are the key properties of ethyl (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-carboxylate?
ethyl (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-carboxylate has a molecular weight of 596.59 g/mol, XLogP of 3.30, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (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-carboxylate is sourced from PubChem (CID 135501194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).