sodium (2S,5R,6R)-6-[(1R)-1-hydroxy-2-oxo-2-pyrrolidin-1-ylethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C14H19N2NaO7S — CID 53323064

IUPACsodium (2S,5R,6R)-6-[(1R)-1-hydroxy-2-oxo-2-pyrrolidin-1-ylethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)[C@H](C(=O)[O-])N2C(=O)[C@@H]([C@@H](O)C(=O)N3CCCC3)[C@H]2S1(=O)=O.[Na+]
InChIInChI=1S/C14H20N2O7S.Na/c1-14(2)9(13(20)21)16-10(18)7(12(16)24(14,22)23)8(17)11(19)15-5-3-4-6-15;/h7-9,12,17H,3-6H2,1-2H3,(H,20,21);/q;+1/p-1/t7-,8-,9+,12-;/m1./s1
InChIKeyXORTYTOHXGCONF-GHRKWLBTSA-M
MW382.37 g/mol
LogP-5.92
Rot. Bonds3

About sodium (2S,5R,6R)-6-[(1R)-1-hydroxy-2-oxo-2-pyrrolidin-1-ylethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

sodium (2S,5R,6R)-6-[(1R)-1-hydroxy-2-oxo-2-pyrrolidin-1-ylethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 53323064) has the molecular formula C14H19N2NaO7S and a molecular weight of 382.37 g/mol. Its IUPAC name is sodium (2S,5R,6R)-6-[(1R)-1-hydroxy-2-oxo-2-pyrrolidin-1-ylethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namesodium (2S,5R,6R)-6-[(1R)-1-hydroxy-2-oxo-2-pyrrolidin-1-ylethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID53323064
Molecular FormulaC14H19N2NaO7S
Molecular Weight382.37 g/mol
Exact Mass382.08
IUPAC Namesodium (2S,5R,6R)-6-[(1R)-1-hydroxy-2-oxo-2-pyrrolidin-1-ylethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)[C@H](C(=O)[O-])N2C(=O)[C@@H]([C@@H](O)C(=O)N3CCCC3)[C@H]2S1(=O)=O.[Na+]
InChIInChI=1S/C14H20N2O7S.Na/c1-14(2)9(13(20)21)16-10(18)7(12(16)24(14,22)23)8(17)11(19)15-5-3-4-6-15;/h7-9,12,17H,3-6H2,1-2H3,(H,20,21);/q;+1/p-1/t7-,8-,9+,12-;/m1./s1
InChIKeyXORTYTOHXGCONF-GHRKWLBTSA-M
XLogP-5.92
TPSA135.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 5-5.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze sodium (2S,5R,6R)-6-[(1R)-1-hydroxy-2-oxo-2-pyrrolidin-1-ylethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium (2S,5R,6R)-6-[(1R)-1-hydroxy-2-oxo-2-pyrrolidin-1-ylethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of sodium (2S,5R,6R)-6-[(1R)-1-hydroxy-2-oxo-2-pyrrolidin-1-ylethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 53323064) is sodium (2S,5R,6R)-6-[(1R)-1-hydroxy-2-oxo-2-pyrrolidin-1-ylethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for sodium (2S,5R,6R)-6-[(1R)-1-hydroxy-2-oxo-2-pyrrolidin-1-ylethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for sodium (2S,5R,6R)-6-[(1R)-1-hydroxy-2-oxo-2-pyrrolidin-1-ylethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)[C@H](C(=O)[O-])N2C(=O)[C@@H]([C@@H](O)C(=O)N3CCCC3)[C@H]2S1(=O)=O.[Na+].
What is the InChIKey of sodium (2S,5R,6R)-6-[(1R)-1-hydroxy-2-oxo-2-pyrrolidin-1-ylethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is XORTYTOHXGCONF-GHRKWLBTSA-M. The full InChI is InChI=1S/C14H20N2O7S.Na/c1-14(2)9(13(20)21)16-10(18)7(12(16)24(14,22)23)8(17)11(19)15-5-3-4-6-15;/h7-9,12,17H,3-6H2,1-2H3,(H,20,21);/q;+1/p-1/t7-,8-,9+,12-;/m1./s1.
What are the key properties of sodium (2S,5R,6R)-6-[(1R)-1-hydroxy-2-oxo-2-pyrrolidin-1-ylethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
sodium (2S,5R,6R)-6-[(1R)-1-hydroxy-2-oxo-2-pyrrolidin-1-ylethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 382.37 g/mol, XLogP of -5.92, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S,5R,6R)-6-[(1R)-1-hydroxy-2-oxo-2-pyrrolidin-1-ylethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 53323064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).