3-[(4aR,7aS)-6,6-dioxo-4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propanoic acid

C15H24N4O5S — CID 72935914

IUPAC3-[(4aR,7aS)-6,6-dioxo-4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propanoic acid
SMILESCC(C)c1nc(CN2CCN(CCC(=O)O)[C@@H]3CS(=O)(=O)C[C@@H]32)no1
InChIInChI=1S/C15H24N4O5S/c1-10(2)15-16-13(17-24-15)7-19-6-5-18(4-3-14(20)21)11-8-25(22,23)9-12(11)19/h10-12H,3-9H2,1-2H3,(H,20,21)/t11-,12+/m1/s1
InChIKeyHQZXRICGLSSGFI-NEPJUHHUSA-N
MW372.45 g/mol
LogP-0.05
Rot. Bonds6

About 3-[(4aR,7aS)-6,6-dioxo-4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propanoic acid

3-[(4aR,7aS)-6,6-dioxo-4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propanoic acid (PubChem CID 72935914) has the molecular formula C15H24N4O5S and a molecular weight of 372.45 g/mol. Its IUPAC name is 3-[(4aR,7aS)-6,6-dioxo-4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[(4aR,7aS)-6,6-dioxo-4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propanoic acid
PubChem CID72935914
Molecular FormulaC15H24N4O5S
Molecular Weight372.45 g/mol
Exact Mass372.15
IUPAC Name3-[(4aR,7aS)-6,6-dioxo-4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propanoic acid
SMILESCC(C)c1nc(CN2CCN(CCC(=O)O)[C@@H]3CS(=O)(=O)C[C@@H]32)no1
InChIInChI=1S/C15H24N4O5S/c1-10(2)15-16-13(17-24-15)7-19-6-5-18(4-3-14(20)21)11-8-25(22,23)9-12(11)19/h10-12H,3-9H2,1-2H3,(H,20,21)/t11-,12+/m1/s1
InChIKeyHQZXRICGLSSGFI-NEPJUHHUSA-N
XLogP-0.05
TPSA116.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[(4aR,7aS)-6,6-dioxo-4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(4aR,7aS)-6,6-dioxo-4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propanoic acid?
The IUPAC name of 3-[(4aR,7aS)-6,6-dioxo-4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propanoic acid (CID 72935914) is 3-[(4aR,7aS)-6,6-dioxo-4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[(4aR,7aS)-6,6-dioxo-4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propanoic acid?
The canonical SMILES for 3-[(4aR,7aS)-6,6-dioxo-4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propanoic acid is CC(C)c1nc(CN2CCN(CCC(=O)O)[C@@H]3CS(=O)(=O)C[C@@H]32)no1.
What is the InChIKey of 3-[(4aR,7aS)-6,6-dioxo-4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propanoic acid?
The InChIKey is HQZXRICGLSSGFI-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H24N4O5S/c1-10(2)15-16-13(17-24-15)7-19-6-5-18(4-3-14(20)21)11-8-25(22,23)9-12(11)19/h10-12H,3-9H2,1-2H3,(H,20,21)/t11-,12+/m1/s1.
What are the key properties of 3-[(4aR,7aS)-6,6-dioxo-4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propanoic acid?
3-[(4aR,7aS)-6,6-dioxo-4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propanoic acid has a molecular weight of 372.45 g/mol, XLogP of -0.05, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aR,7aS)-6,6-dioxo-4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propanoic acid is sourced from PubChem (CID 72935914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).