[(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl (2S)-2-[[(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxycarbonylamino]-3-methylbutanoate

C26H41N3O8 — CID 166693916

IUPAC[(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl (2S)-2-[[(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxycarbonylamino]-3-methylbutanoate
SMILESCOC[C@@]1(COC(=O)N[C@H](C(=O)OC[C@]2(COC)C(=O)C3CCN2CC3)C(C)C)C(=O)C2CCN1CC2
InChIInChI=1S/C26H41N3O8/c1-17(2)20(23(32)36-15-25(13-34-3)21(30)18-5-9-28(25)10-6-18)27-24(33)37-16-26(14-35-4)22(31)19-7-11-29(26)12-8-19/h17-20H,5-16H2,1-4H3,(H,27,33)/t20-,25+,26+/m0/s1
InChIKeyHVMRKXSTZQBBMK-GKBBYZSKSA-N
MW523.63 g/mol
LogP0.64
Rot. Bonds11

About [(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl (2S)-2-[[(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxycarbonylamino]-3-methylbutanoate

[(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl (2S)-2-[[(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxycarbonylamino]-3-methylbutanoate (PubChem CID 166693916) has the molecular formula C26H41N3O8 and a molecular weight of 523.63 g/mol. Its IUPAC name is [(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl (2S)-2-[[(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxycarbonylamino]-3-methylbutanoate.

Molecular Properties

Compound Name[(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl (2S)-2-[[(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxycarbonylamino]-3-methylbutanoate
PubChem CID166693916
Molecular FormulaC26H41N3O8
Molecular Weight523.63 g/mol
Exact Mass523.29
IUPAC Name[(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl (2S)-2-[[(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxycarbonylamino]-3-methylbutanoate
SMILESCOC[C@@]1(COC(=O)N[C@H](C(=O)OC[C@]2(COC)C(=O)C3CCN2CC3)C(C)C)C(=O)C2CCN1CC2
InChIInChI=1S/C26H41N3O8/c1-17(2)20(23(32)36-15-25(13-34-3)21(30)18-5-9-28(25)10-6-18)27-24(33)37-16-26(14-35-4)22(31)19-7-11-29(26)12-8-19/h17-20H,5-16H2,1-4H3,(H,27,33)/t20-,25+,26+/m0/s1
InChIKeyHVMRKXSTZQBBMK-GKBBYZSKSA-N
XLogP0.64
TPSA123.71 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.63
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl (2S)-2-[[(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxycarbonylamino]-3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl (2S)-2-[[(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxycarbonylamino]-3-methylbutanoate?
The IUPAC name of [(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl (2S)-2-[[(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxycarbonylamino]-3-methylbutanoate (CID 166693916) is [(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl (2S)-2-[[(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxycarbonylamino]-3-methylbutanoate.
What is the SMILES notation for [(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl (2S)-2-[[(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxycarbonylamino]-3-methylbutanoate?
The canonical SMILES for [(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl (2S)-2-[[(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxycarbonylamino]-3-methylbutanoate is COC[C@@]1(COC(=O)N[C@H](C(=O)OC[C@]2(COC)C(=O)C3CCN2CC3)C(C)C)C(=O)C2CCN1CC2.
What is the InChIKey of [(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl (2S)-2-[[(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxycarbonylamino]-3-methylbutanoate?
The InChIKey is HVMRKXSTZQBBMK-GKBBYZSKSA-N. The full InChI is InChI=1S/C26H41N3O8/c1-17(2)20(23(32)36-15-25(13-34-3)21(30)18-5-9-28(25)10-6-18)27-24(33)37-16-26(14-35-4)22(31)19-7-11-29(26)12-8-19/h17-20H,5-16H2,1-4H3,(H,27,33)/t20-,25+,26+/m0/s1.
What are the key properties of [(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl (2S)-2-[[(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxycarbonylamino]-3-methylbutanoate?
[(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl (2S)-2-[[(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxycarbonylamino]-3-methylbutanoate has a molecular weight of 523.63 g/mol, XLogP of 0.64, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl (2S)-2-[[(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxycarbonylamino]-3-methylbutanoate is sourced from PubChem (CID 166693916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).