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

C21H28ClN5O7S2 — CID 88712591

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

2,3-dimethylpentanoyloxymethyl (6S)-7-[[2-(2-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 88712591) has the molecular formula C21H28ClN5O7S2 and a molecular weight of 562.07 g/mol. Its IUPAC name is 2,3-dimethylpentanoyloxymethyl (6S)-7-[[2-(2-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: 2,3-dimethylpentanoyloxymethyl (6S)-7-[[2-(2-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: 88712591
• Molecular Formula: C21H28ClN5O7S2
• Molecular Weight: 562.07 g/mol
• Exact Mass: 561.11
• IUPAC Name: 2,3-dimethylpentanoyloxymethyl (6S)-7-[[2-(2-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: CCC(C)C(C)C(=O)OCOC(=O)C1=CCS[C@H]2C(NC(=O)C(=NOC)c3csc(N)n3)C(=O)N12.Cl
• InChI: InChI=1S/C21H27N5O7S2.ClH/c1-5-10(2)11(3)19(29)32-9-33-20(30)13-6-7-34-18-15(17(28)26(13)18)24-16(27)14(25-31-4)12-8-35-21(22)23-12;/h6,8,10-11,15,18H,5,7,9H2,1-4H3,(H2,22,23)(H,24,27);1H/t10?,11?,15?,18-;/m0./s1
• InChIKey: XJWNSXDLUGYJFX-JOKIIWNUSA-N
• XLogP: 1.51
• TPSA: 162.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.07
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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 2,3-dimethylpentanoyloxymethyl (6S)-7-[[2-(2-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 2,3-dimethylpentanoyloxymethyl (6S)-7-[[2-(2-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 88712591) is 2,3-dimethylpentanoyloxymethyl (6S)-7-[[2-(2-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 2,3-dimethylpentanoyloxymethyl (6S)-7-[[2-(2-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 2,3-dimethylpentanoyloxymethyl (6S)-7-[[2-(2-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 CCC(C)C(C)C(=O)OCOC(=O)C1=CCS[C@H]2C(NC(=O)C(=NOC)c3csc(N)n3)C(=O)N12.Cl.

What is the InChIKey of 2,3-dimethylpentanoyloxymethyl (6S)-7-[[2-(2-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 XJWNSXDLUGYJFX-JOKIIWNUSA-N. The full InChI is InChI=1S/C21H27N5O7S2.ClH/c1-5-10(2)11(3)19(29)32-9-33-20(30)13-6-7-34-18-15(17(28)26(13)18)24-16(27)14(25-31-4)12-8-35-21(22)23-12;/h6,8,10-11,15,18H,5,7,9H2,1-4H3,(H2,22,23)(H,24,27);1H/t10?,11?,15?,18-;/m0./s1.

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

2,3-dimethylpentanoyloxymethyl (6S)-7-[[2-(2-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 562.07 g/mol, XLogP of 1.51, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dimethylpentanoyloxymethyl (6S)-7-[[2-(2-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 88712591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).