2,2-dimethylpropanoyloxymethyl (6S)-7-amino-3-[[2-(methoxymethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride

C22H29ClN6O6S2 — CID 18643452

About 2,2-dimethylpropanoyloxymethyl (6S)-7-amino-3-[[2-(methoxymethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride

2,2-dimethylpropanoyloxymethyl (6S)-7-amino-3-[[2-(methoxymethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride (PubChem CID 18643452) has the molecular formula C22H29ClN6O6S2 and a molecular weight of 573.10 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (6S)-7-amino-3-[[2-(methoxymethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: 2,2-dimethylpropanoyloxymethyl (6S)-7-amino-3-[[2-(methoxymethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
• PubChem CID: 18643452
• Molecular Formula: C22H29ClN6O6S2
• Molecular Weight: 573.10 g/mol
• Exact Mass: 572.13
• IUPAC Name: 2,2-dimethylpropanoyloxymethyl (6S)-7-amino-3-[[2-(methoxymethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
• SMILES: COCc1nc2nc(C)cc(SCC3=C(C(=O)OCOC(=O)C(C)(C)C)N4C(=O)C(N)[C@@H]4SC3)n2n1.Cl
• InChI: InChI=1S/C22H28N6O6S2.ClH/c1-11-6-14(28-21(24-11)25-13(26-28)7-32-5)35-8-12-9-36-18-15(23)17(29)27(18)16(12)19(30)33-10-34-20(31)22(2,3)4;/h6,15,18H,7-10,23H2,1-5H3;1H/t15?,18-;/m0./s1
• InChIKey: HFCARNBUPFGMQJ-PBCDJRLTSA-N
• XLogP: 1.68
• TPSA: 151.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.10
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl (6S)-7-amino-3-[[2-(methoxymethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride?

The IUPAC name of 2,2-dimethylpropanoyloxymethyl (6S)-7-amino-3-[[2-(methoxymethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride (CID 18643452) is 2,2-dimethylpropanoyloxymethyl (6S)-7-amino-3-[[2-(methoxymethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride.

What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl (6S)-7-amino-3-[[2-(methoxymethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride?

The canonical SMILES for 2,2-dimethylpropanoyloxymethyl (6S)-7-amino-3-[[2-(methoxymethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride is COCc1nc2nc(C)cc(SCC3=C(C(=O)OCOC(=O)C(C)(C)C)N4C(=O)C(N)[C@@H]4SC3)n2n1.Cl.

What is the InChIKey of 2,2-dimethylpropanoyloxymethyl (6S)-7-amino-3-[[2-(methoxymethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride?

The InChIKey is HFCARNBUPFGMQJ-PBCDJRLTSA-N. The full InChI is InChI=1S/C22H28N6O6S2.ClH/c1-11-6-14(28-21(24-11)25-13(26-28)7-32-5)35-8-12-9-36-18-15(23)17(29)27(18)16(12)19(30)33-10-34-20(31)22(2,3)4;/h6,15,18H,7-10,23H2,1-5H3;1H/t15?,18-;/m0./s1.

What are the key properties of 2,2-dimethylpropanoyloxymethyl (6S)-7-amino-3-[[2-(methoxymethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride?

2,2-dimethylpropanoyloxymethyl (6S)-7-amino-3-[[2-(methoxymethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride has a molecular weight of 573.10 g/mol, XLogP of 1.68, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropanoyloxymethyl (6S)-7-amino-3-[[2-(methoxymethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride is sourced from PubChem (CID 18643452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).