2-methoxyethyl (1S,2R,5R)-2-(hydroxycarbamoyl)-3-[[6-[(6-methyl-3-pyridinyl)oxy]-3-pyridinyl]sulfonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C22H27N5O8S — CID 176810118

IUPAC2-methoxyethyl (1S,2R,5R)-2-(hydroxycarbamoyl)-3-[[6-[(6-methyl-3-pyridinyl)oxy]-3-pyridinyl]sulfonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCOCCOC(=O)N1[C@@H]2CC[C@H]1[C@H](C(=O)NO)N(S(=O)(=O)c1ccc(Oc3ccc(C)nc3)nc1)C2
InChIInChI=1S/C22H27N5O8S/c1-14-3-5-16(11-23-14)35-19-8-6-17(12-24-19)36(31,32)26-13-15-4-7-18(20(26)21(28)25-30)27(15)22(29)34-10-9-33-2/h3,5-6,8,11-12,15,18,20,30H,4,7,9-10,13H2,1-2H3,(H,25,28)/t15-,18+,20-/m1/s1
InChIKeyKNZVQKACQMXADD-MOXGXCLJSA-N
MW521.55 g/mol
LogP1.07
Rot. Bonds8

About 2-methoxyethyl (1S,2R,5R)-2-(hydroxycarbamoyl)-3-[[6-[(6-methyl-3-pyridinyl)oxy]-3-pyridinyl]sulfonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

2-methoxyethyl (1S,2R,5R)-2-(hydroxycarbamoyl)-3-[[6-[(6-methyl-3-pyridinyl)oxy]-3-pyridinyl]sulfonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 176810118) has the molecular formula C22H27N5O8S and a molecular weight of 521.55 g/mol. Its IUPAC name is 2-methoxyethyl (1S,2R,5R)-2-(hydroxycarbamoyl)-3-[[6-[(6-methyl-3-pyridinyl)oxy]-3-pyridinyl]sulfonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl (1S,2R,5R)-2-(hydroxycarbamoyl)-3-[[6-[(6-methyl-3-pyridinyl)oxy]-3-pyridinyl]sulfonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID176810118
Molecular FormulaC22H27N5O8S
Molecular Weight521.55 g/mol
Exact Mass521.16
IUPAC Name2-methoxyethyl (1S,2R,5R)-2-(hydroxycarbamoyl)-3-[[6-[(6-methyl-3-pyridinyl)oxy]-3-pyridinyl]sulfonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCOCCOC(=O)N1[C@@H]2CC[C@H]1[C@H](C(=O)NO)N(S(=O)(=O)c1ccc(Oc3ccc(C)nc3)nc1)C2
InChIInChI=1S/C22H27N5O8S/c1-14-3-5-16(11-23-14)35-19-8-6-17(12-24-19)36(31,32)26-13-15-4-7-18(20(26)21(28)25-30)27(15)22(29)34-10-9-33-2/h3,5-6,8,11-12,15,18,20,30H,4,7,9-10,13H2,1-2H3,(H,25,28)/t15-,18+,20-/m1/s1
InChIKeyKNZVQKACQMXADD-MOXGXCLJSA-N
XLogP1.07
TPSA160.49 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.55
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (1S,2R,5R)-2-(hydroxycarbamoyl)-3-[[6-[(6-methyl-3-pyridinyl)oxy]-3-pyridinyl]sulfonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of 2-methoxyethyl (1S,2R,5R)-2-(hydroxycarbamoyl)-3-[[6-[(6-methyl-3-pyridinyl)oxy]-3-pyridinyl]sulfonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 176810118) is 2-methoxyethyl (1S,2R,5R)-2-(hydroxycarbamoyl)-3-[[6-[(6-methyl-3-pyridinyl)oxy]-3-pyridinyl]sulfonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for 2-methoxyethyl (1S,2R,5R)-2-(hydroxycarbamoyl)-3-[[6-[(6-methyl-3-pyridinyl)oxy]-3-pyridinyl]sulfonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for 2-methoxyethyl (1S,2R,5R)-2-(hydroxycarbamoyl)-3-[[6-[(6-methyl-3-pyridinyl)oxy]-3-pyridinyl]sulfonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is COCCOC(=O)N1[C@@H]2CC[C@H]1[C@H](C(=O)NO)N(S(=O)(=O)c1ccc(Oc3ccc(C)nc3)nc1)C2.
What is the InChIKey of 2-methoxyethyl (1S,2R,5R)-2-(hydroxycarbamoyl)-3-[[6-[(6-methyl-3-pyridinyl)oxy]-3-pyridinyl]sulfonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is KNZVQKACQMXADD-MOXGXCLJSA-N. The full InChI is InChI=1S/C22H27N5O8S/c1-14-3-5-16(11-23-14)35-19-8-6-17(12-24-19)36(31,32)26-13-15-4-7-18(20(26)21(28)25-30)27(15)22(29)34-10-9-33-2/h3,5-6,8,11-12,15,18,20,30H,4,7,9-10,13H2,1-2H3,(H,25,28)/t15-,18+,20-/m1/s1.
What are the key properties of 2-methoxyethyl (1S,2R,5R)-2-(hydroxycarbamoyl)-3-[[6-[(6-methyl-3-pyridinyl)oxy]-3-pyridinyl]sulfonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
2-methoxyethyl (1S,2R,5R)-2-(hydroxycarbamoyl)-3-[[6-[(6-methyl-3-pyridinyl)oxy]-3-pyridinyl]sulfonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 521.55 g/mol, XLogP of 1.07, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (1S,2R,5R)-2-(hydroxycarbamoyl)-3-[[6-[(6-methyl-3-pyridinyl)oxy]-3-pyridinyl]sulfonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 176810118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).