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

C24H27N5O8S — CID 176899175

IUPAC2-methoxyethyl (1S,2R,5R)-2-(hydroxycarbamoyl)-3-[[6-(1H-indol-2-yloxy)-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(Oc3cc4ccccc4[nH]3)nc1)C2
InChIInChI=1S/C24H27N5O8S/c1-35-10-11-36-24(31)29-16-6-8-19(29)22(23(30)27-32)28(14-16)38(33,34)17-7-9-20(25-13-17)37-21-12-15-4-2-3-5-18(15)26-21/h2-5,7,9,12-13,16,19,22,26,32H,6,8,10-11,14H2,1H3,(H,27,30)/t16-,19+,22-/m1/s1
InChIKeyFDKQHOALZZYGRB-GTCCEBARSA-N
MW545.57 g/mol
LogP1.85
Rot. Bonds8

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

2-methoxyethyl (1S,2R,5R)-2-(hydroxycarbamoyl)-3-[[6-(1H-indol-2-yloxy)-3-pyridinyl]sulfonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 176899175) has the molecular formula C24H27N5O8S and a molecular weight of 545.57 g/mol. Its IUPAC name is 2-methoxyethyl (1S,2R,5R)-2-(hydroxycarbamoyl)-3-[[6-(1H-indol-2-yloxy)-3-pyridinyl]sulfonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl (1S,2R,5R)-2-(hydroxycarbamoyl)-3-[[6-(1H-indol-2-yloxy)-3-pyridinyl]sulfonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID176899175
Molecular FormulaC24H27N5O8S
Molecular Weight545.57 g/mol
Exact Mass545.16
IUPAC Name2-methoxyethyl (1S,2R,5R)-2-(hydroxycarbamoyl)-3-[[6-(1H-indol-2-yloxy)-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(Oc3cc4ccccc4[nH]3)nc1)C2
InChIInChI=1S/C24H27N5O8S/c1-35-10-11-36-24(31)29-16-6-8-19(29)22(23(30)27-32)28(14-16)38(33,34)17-7-9-20(25-13-17)37-21-12-15-4-2-3-5-18(15)26-21/h2-5,7,9,12-13,16,19,22,26,32H,6,8,10-11,14H2,1H3,(H,27,30)/t16-,19+,22-/m1/s1
InChIKeyFDKQHOALZZYGRB-GTCCEBARSA-N
XLogP1.85
TPSA163.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.57
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-(1H-indol-2-yloxy)-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-(1H-indol-2-yloxy)-3-pyridinyl]sulfonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 176899175) is 2-methoxyethyl (1S,2R,5R)-2-(hydroxycarbamoyl)-3-[[6-(1H-indol-2-yloxy)-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-(1H-indol-2-yloxy)-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-(1H-indol-2-yloxy)-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(Oc3cc4ccccc4[nH]3)nc1)C2.
What is the InChIKey of 2-methoxyethyl (1S,2R,5R)-2-(hydroxycarbamoyl)-3-[[6-(1H-indol-2-yloxy)-3-pyridinyl]sulfonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is FDKQHOALZZYGRB-GTCCEBARSA-N. The full InChI is InChI=1S/C24H27N5O8S/c1-35-10-11-36-24(31)29-16-6-8-19(29)22(23(30)27-32)28(14-16)38(33,34)17-7-9-20(25-13-17)37-21-12-15-4-2-3-5-18(15)26-21/h2-5,7,9,12-13,16,19,22,26,32H,6,8,10-11,14H2,1H3,(H,27,30)/t16-,19+,22-/m1/s1.
What are the key properties of 2-methoxyethyl (1S,2R,5R)-2-(hydroxycarbamoyl)-3-[[6-(1H-indol-2-yloxy)-3-pyridinyl]sulfonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
2-methoxyethyl (1S,2R,5R)-2-(hydroxycarbamoyl)-3-[[6-(1H-indol-2-yloxy)-3-pyridinyl]sulfonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 545.57 g/mol, XLogP of 1.85, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (1S,2R,5R)-2-(hydroxycarbamoyl)-3-[[6-(1H-indol-2-yloxy)-3-pyridinyl]sulfonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 176899175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).