potassium (2S,5R,6R)-6-[[2-(5-ethyltetrazol-1-yl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C13H17KN6O4S — CID 91864435

IUPACpotassium (2S,5R,6R)-6-[[2-(5-ethyltetrazol-1-yl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCCc1nnnn1CC(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-].[K+]
InChIInChI=1S/C13H18N6O4S.K/c1-4-6-15-16-17-18(6)5-7(20)14-8-10(21)19-9(12(22)23)13(2,3)24-11(8)19;/h8-9,11H,4-5H2,1-3H3,(H,14,20)(H,22,23);/q;+1/p-1/t8-,9+,11-;/m1./s1
InChIKeyJBUJBRUNDLKCIE-GITWGATASA-M
MW392.48 g/mol
LogP-5.46
Rot. Bonds5

About potassium (2S,5R,6R)-6-[[2-(5-ethyltetrazol-1-yl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

potassium (2S,5R,6R)-6-[[2-(5-ethyltetrazol-1-yl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 91864435) has the molecular formula C13H17KN6O4S and a molecular weight of 392.48 g/mol. Its IUPAC name is potassium (2S,5R,6R)-6-[[2-(5-ethyltetrazol-1-yl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namepotassium (2S,5R,6R)-6-[[2-(5-ethyltetrazol-1-yl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID91864435
Molecular FormulaC13H17KN6O4S
Molecular Weight392.48 g/mol
Exact Mass392.07
IUPAC Namepotassium (2S,5R,6R)-6-[[2-(5-ethyltetrazol-1-yl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCCc1nnnn1CC(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-].[K+]
InChIInChI=1S/C13H18N6O4S.K/c1-4-6-15-16-17-18(6)5-7(20)14-8-10(21)19-9(12(22)23)13(2,3)24-11(8)19;/h8-9,11H,4-5H2,1-3H3,(H,14,20)(H,22,23);/q;+1/p-1/t8-,9+,11-;/m1./s1
InChIKeyJBUJBRUNDLKCIE-GITWGATASA-M
XLogP-5.46
TPSA133.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 5-5.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze potassium (2S,5R,6R)-6-[[2-(5-ethyltetrazol-1-yl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of potassium (2S,5R,6R)-6-[[2-(5-ethyltetrazol-1-yl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of potassium (2S,5R,6R)-6-[[2-(5-ethyltetrazol-1-yl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 91864435) is potassium (2S,5R,6R)-6-[[2-(5-ethyltetrazol-1-yl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for potassium (2S,5R,6R)-6-[[2-(5-ethyltetrazol-1-yl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for potassium (2S,5R,6R)-6-[[2-(5-ethyltetrazol-1-yl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CCc1nnnn1CC(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-].[K+].
What is the InChIKey of potassium (2S,5R,6R)-6-[[2-(5-ethyltetrazol-1-yl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is JBUJBRUNDLKCIE-GITWGATASA-M. The full InChI is InChI=1S/C13H18N6O4S.K/c1-4-6-15-16-17-18(6)5-7(20)14-8-10(21)19-9(12(22)23)13(2,3)24-11(8)19;/h8-9,11H,4-5H2,1-3H3,(H,14,20)(H,22,23);/q;+1/p-1/t8-,9+,11-;/m1./s1.
What are the key properties of potassium (2S,5R,6R)-6-[[2-(5-ethyltetrazol-1-yl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
potassium (2S,5R,6R)-6-[[2-(5-ethyltetrazol-1-yl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 392.48 g/mol, XLogP of -5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (2S,5R,6R)-6-[[2-(5-ethyltetrazol-1-yl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 91864435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).