1-(2,2-dimethylpropanoyloxy)ethyl (6R)-7-[[2-[2-[[(2S)-2-aminopropanoyl]amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride

C23H31ClN6O8S2 — CID 139646266

About 1-(2,2-dimethylpropanoyloxy)ethyl (6R)-7-[[2-[2-[[(2S)-2-aminopropanoyl]amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride

1-(2,2-dimethylpropanoyloxy)ethyl (6R)-7-[[2-[2-[[(2S)-2-aminopropanoyl]amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride (PubChem CID 139646266) has the molecular formula C23H31ClN6O8S2 and a molecular weight of 619.12 g/mol. Its IUPAC name is 1-(2,2-dimethylpropanoyloxy)ethyl (6R)-7-[[2-[2-[[(2S)-2-aminopropanoyl]amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: 1-(2,2-dimethylpropanoyloxy)ethyl (6R)-7-[[2-[2-[[(2S)-2-aminopropanoyl]amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
• PubChem CID: 139646266
• Molecular Formula: C23H31ClN6O8S2
• Molecular Weight: 619.12 g/mol
• Exact Mass: 618.13
• IUPAC Name: 1-(2,2-dimethylpropanoyloxy)ethyl (6R)-7-[[2-[2-[[(2S)-2-aminopropanoyl]amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
• SMILES: CON=C(C(=O)NC1C(=O)N2C(C(=O)OC(C)OC(=O)C(C)(C)C)=CCS[C@H]12)c1csc(NC(=O)[C@H](C)N)n1.Cl
• InChI: InChI=1S/C23H30N6O8S2.ClH/c1-10(24)16(30)27-22-25-12(9-39-22)14(28-35-6)17(31)26-15-18(32)29-13(7-8-38-19(15)29)20(33)36-11(2)37-21(34)23(3,4)5;/h7,9-11,15,19H,8,24H2,1-6H3,(H,26,31)(H,25,27,30);1H/t10-,11?,15?,19+;/m0./s1
• InChIKey: ZUDIDNBRVZGVNK-KAMKEEGISA-N
• XLogP: 0.96
• TPSA: 191.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.12
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropanoyloxy)ethyl (6R)-7-[[2-[2-[[(2S)-2-aminopropanoyl]amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride?

The IUPAC name of 1-(2,2-dimethylpropanoyloxy)ethyl (6R)-7-[[2-[2-[[(2S)-2-aminopropanoyl]amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride (CID 139646266) is 1-(2,2-dimethylpropanoyloxy)ethyl (6R)-7-[[2-[2-[[(2S)-2-aminopropanoyl]amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride.

What is the SMILES notation for 1-(2,2-dimethylpropanoyloxy)ethyl (6R)-7-[[2-[2-[[(2S)-2-aminopropanoyl]amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride?

The canonical SMILES for 1-(2,2-dimethylpropanoyloxy)ethyl (6R)-7-[[2-[2-[[(2S)-2-aminopropanoyl]amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride is CON=C(C(=O)NC1C(=O)N2C(C(=O)OC(C)OC(=O)C(C)(C)C)=CCS[C@H]12)c1csc(NC(=O)[C@H](C)N)n1.Cl.

What is the InChIKey of 1-(2,2-dimethylpropanoyloxy)ethyl (6R)-7-[[2-[2-[[(2S)-2-aminopropanoyl]amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride?

The InChIKey is ZUDIDNBRVZGVNK-KAMKEEGISA-N. The full InChI is InChI=1S/C23H30N6O8S2.ClH/c1-10(24)16(30)27-22-25-12(9-39-22)14(28-35-6)17(31)26-15-18(32)29-13(7-8-38-19(15)29)20(33)36-11(2)37-21(34)23(3,4)5;/h7,9-11,15,19H,8,24H2,1-6H3,(H,26,31)(H,25,27,30);1H/t10-,11?,15?,19+;/m0./s1.

What are the key properties of 1-(2,2-dimethylpropanoyloxy)ethyl (6R)-7-[[2-[2-[[(2S)-2-aminopropanoyl]amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride?

1-(2,2-dimethylpropanoyloxy)ethyl (6R)-7-[[2-[2-[[(2S)-2-aminopropanoyl]amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride has a molecular weight of 619.12 g/mol, XLogP of 0.96, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,2-dimethylpropanoyloxy)ethyl (6R)-7-[[2-[2-[[(2S)-2-aminopropanoyl]amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride is sourced from PubChem (CID 139646266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).