ethyl (2S,4R)-4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-4-pyridinyl]oxy]pyrrolidine-2-carboxylate

C28H29F2N5O7 — CID 135426949

IUPACethyl (2S,4R)-4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-4-pyridinyl]oxy]pyrrolidine-2-carboxylate
SMILES[H]/N=C(\N)c1ccc(O)c(Oc2nc(Oc3cccc(C(=O)N(C)C)c3)c(F)c(O[C@H]3CN[C@H](C(=O)OCC)C3)c2F)c1
InChIInChI=1S/C28H29F2N5O7/c1-4-39-28(38)18-12-17(13-33-18)40-23-21(29)25(41-16-7-5-6-15(10-16)27(37)35(2)3)34-26(22(23)30)42-20-11-14(24(31)32)8-9-19(20)36/h5-11,17-18,33,36H,4,12-13H2,1-3H3,(H3,31,32)/t17-,18+/m1/s1
InChIKeyGHFFMACRDHXSJW-MSOLQXFVSA-N
MW585.56 g/mol
LogP3.31
Rot. Bonds10

About ethyl (2S,4R)-4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-4-pyridinyl]oxy]pyrrolidine-2-carboxylate

ethyl (2S,4R)-4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-4-pyridinyl]oxy]pyrrolidine-2-carboxylate (PubChem CID 135426949) has the molecular formula C28H29F2N5O7 and a molecular weight of 585.56 g/mol. Its IUPAC name is ethyl (2S,4R)-4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-4-pyridinyl]oxy]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,4R)-4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-4-pyridinyl]oxy]pyrrolidine-2-carboxylate
PubChem CID135426949
Molecular FormulaC28H29F2N5O7
Molecular Weight585.56 g/mol
Exact Mass585.20
IUPAC Nameethyl (2S,4R)-4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-4-pyridinyl]oxy]pyrrolidine-2-carboxylate
SMILES[H]/N=C(\N)c1ccc(O)c(Oc2nc(Oc3cccc(C(=O)N(C)C)c3)c(F)c(O[C@H]3CN[C@H](C(=O)OCC)C3)c2F)c1
InChIInChI=1S/C28H29F2N5O7/c1-4-39-28(38)18-12-17(13-33-18)40-23-21(29)25(41-16-7-5-6-15(10-16)27(37)35(2)3)34-26(22(23)30)42-20-11-14(24(31)32)8-9-19(20)36/h5-11,17-18,33,36H,4,12-13H2,1-3H3,(H3,31,32)/t17-,18+/m1/s1
InChIKeyGHFFMACRDHXSJW-MSOLQXFVSA-N
XLogP3.31
TPSA169.32 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.56
LogP ≤ 53.31
H-Bond Donors ≤ 54
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 ethyl (2S,4R)-4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-4-pyridinyl]oxy]pyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S,4R)-4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-4-pyridinyl]oxy]pyrrolidine-2-carboxylate (CID 135426949) is ethyl (2S,4R)-4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-4-pyridinyl]oxy]pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,4R)-4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-4-pyridinyl]oxy]pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S,4R)-4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-4-pyridinyl]oxy]pyrrolidine-2-carboxylate is [H]/N=C(\N)c1ccc(O)c(Oc2nc(Oc3cccc(C(=O)N(C)C)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)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-4-pyridinyl]oxy]pyrrolidine-2-carboxylate?
The InChIKey is GHFFMACRDHXSJW-MSOLQXFVSA-N. The full InChI is InChI=1S/C28H29F2N5O7/c1-4-39-28(38)18-12-17(13-33-18)40-23-21(29)25(41-16-7-5-6-15(10-16)27(37)35(2)3)34-26(22(23)30)42-20-11-14(24(31)32)8-9-19(20)36/h5-11,17-18,33,36H,4,12-13H2,1-3H3,(H3,31,32)/t17-,18+/m1/s1.
What are the key properties of ethyl (2S,4R)-4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-4-pyridinyl]oxy]pyrrolidine-2-carboxylate?
ethyl (2S,4R)-4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-4-pyridinyl]oxy]pyrrolidine-2-carboxylate has a molecular weight of 585.56 g/mol, XLogP of 3.31, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,4R)-4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-4-pyridinyl]oxy]pyrrolidine-2-carboxylate is sourced from PubChem (CID 135426949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).