2-methoxyethyl (2R,5R)-3-[3-fluoro-4-(1H-indol-2-yloxy)phenyl]sulfonyl-2-(oxan-2-yloxycarbamoyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C30H35FN4O9S — CID 176899172

IUPAC2-methoxyethyl (2R,5R)-3-[3-fluoro-4-(1H-indol-2-yloxy)phenyl]sulfonyl-2-(oxan-2-yloxycarbamoyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCOCCOC(=O)N1C2CC[C@@H]1CN(S(=O)(=O)c1ccc(Oc3cc4ccccc4[nH]3)c(F)c1)[C@H]2C(=O)NOC1CCCCO1
InChIInChI=1S/C30H35FN4O9S/c1-40-14-15-42-30(37)35-20-9-11-24(35)28(29(36)33-44-27-8-4-5-13-41-27)34(18-20)45(38,39)21-10-12-25(22(31)17-21)43-26-16-19-6-2-3-7-23(19)32-26/h2-3,6-7,10,12,16-17,20,24,27-28,32H,4-5,8-9,11,13-15,18H2,1H3,(H,33,36)/t20-,24?,27?,28-/m1/s1
InChIKeyNPNCDMGXYFEMDP-IQSDZZDWSA-N
MW646.69 g/mol
LogP3.66
Rot. Bonds10

About 2-methoxyethyl (2R,5R)-3-[3-fluoro-4-(1H-indol-2-yloxy)phenyl]sulfonyl-2-(oxan-2-yloxycarbamoyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

2-methoxyethyl (2R,5R)-3-[3-fluoro-4-(1H-indol-2-yloxy)phenyl]sulfonyl-2-(oxan-2-yloxycarbamoyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 176899172) has the molecular formula C30H35FN4O9S and a molecular weight of 646.69 g/mol. Its IUPAC name is 2-methoxyethyl (2R,5R)-3-[3-fluoro-4-(1H-indol-2-yloxy)phenyl]sulfonyl-2-(oxan-2-yloxycarbamoyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl (2R,5R)-3-[3-fluoro-4-(1H-indol-2-yloxy)phenyl]sulfonyl-2-(oxan-2-yloxycarbamoyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID176899172
Molecular FormulaC30H35FN4O9S
Molecular Weight646.69 g/mol
Exact Mass646.21
IUPAC Name2-methoxyethyl (2R,5R)-3-[3-fluoro-4-(1H-indol-2-yloxy)phenyl]sulfonyl-2-(oxan-2-yloxycarbamoyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCOCCOC(=O)N1C2CC[C@@H]1CN(S(=O)(=O)c1ccc(Oc3cc4ccccc4[nH]3)c(F)c1)[C@H]2C(=O)NOC1CCCCO1
InChIInChI=1S/C30H35FN4O9S/c1-40-14-15-42-30(37)35-20-9-11-24(35)28(29(36)33-44-27-8-4-5-13-41-27)34(18-20)45(38,39)21-10-12-25(22(31)17-21)43-26-16-19-6-2-3-7-23(19)32-26/h2-3,6-7,10,12,16-17,20,24,27-28,32H,4-5,8-9,11,13-15,18H2,1H3,(H,33,36)/t20-,24?,27?,28-/m1/s1
InChIKeyNPNCDMGXYFEMDP-IQSDZZDWSA-N
XLogP3.66
TPSA148.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.69
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 (2R,5R)-3-[3-fluoro-4-(1H-indol-2-yloxy)phenyl]sulfonyl-2-(oxan-2-yloxycarbamoyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of 2-methoxyethyl (2R,5R)-3-[3-fluoro-4-(1H-indol-2-yloxy)phenyl]sulfonyl-2-(oxan-2-yloxycarbamoyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 176899172) is 2-methoxyethyl (2R,5R)-3-[3-fluoro-4-(1H-indol-2-yloxy)phenyl]sulfonyl-2-(oxan-2-yloxycarbamoyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for 2-methoxyethyl (2R,5R)-3-[3-fluoro-4-(1H-indol-2-yloxy)phenyl]sulfonyl-2-(oxan-2-yloxycarbamoyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for 2-methoxyethyl (2R,5R)-3-[3-fluoro-4-(1H-indol-2-yloxy)phenyl]sulfonyl-2-(oxan-2-yloxycarbamoyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is COCCOC(=O)N1C2CC[C@@H]1CN(S(=O)(=O)c1ccc(Oc3cc4ccccc4[nH]3)c(F)c1)[C@H]2C(=O)NOC1CCCCO1.
What is the InChIKey of 2-methoxyethyl (2R,5R)-3-[3-fluoro-4-(1H-indol-2-yloxy)phenyl]sulfonyl-2-(oxan-2-yloxycarbamoyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is NPNCDMGXYFEMDP-IQSDZZDWSA-N. The full InChI is InChI=1S/C30H35FN4O9S/c1-40-14-15-42-30(37)35-20-9-11-24(35)28(29(36)33-44-27-8-4-5-13-41-27)34(18-20)45(38,39)21-10-12-25(22(31)17-21)43-26-16-19-6-2-3-7-23(19)32-26/h2-3,6-7,10,12,16-17,20,24,27-28,32H,4-5,8-9,11,13-15,18H2,1H3,(H,33,36)/t20-,24?,27?,28-/m1/s1.
What are the key properties of 2-methoxyethyl (2R,5R)-3-[3-fluoro-4-(1H-indol-2-yloxy)phenyl]sulfonyl-2-(oxan-2-yloxycarbamoyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
2-methoxyethyl (2R,5R)-3-[3-fluoro-4-(1H-indol-2-yloxy)phenyl]sulfonyl-2-(oxan-2-yloxycarbamoyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 646.69 g/mol, XLogP of 3.66, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (2R,5R)-3-[3-fluoro-4-(1H-indol-2-yloxy)phenyl]sulfonyl-2-(oxan-2-yloxycarbamoyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 176899172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).