[(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]-[(E)-3-[(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-dimethylazanium

C21H27FN7O7S2+ — CID 139795596

About [(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]-[(E)-3-[(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-dimethylazanium

[(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]-[(E)-3-[(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-dimethylazanium (PubChem CID 139795596) has the molecular formula C21H27FN7O7S2+ and a molecular weight of 572.62 g/mol. Its IUPAC name is [(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]-[(E)-3-[(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-dimethylazanium.

Molecular Properties

• Compound Name: [(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]-[(E)-3-[(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-dimethylazanium
• PubChem CID: 139795596
• Molecular Formula: C21H27FN7O7S2+
• Molecular Weight: 572.62 g/mol
• Exact Mass: 572.14
• IUPAC Name: [(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]-[(E)-3-[(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-dimethylazanium
• SMILES: C[N+](C)(C/C=C/C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OCF)c3csc(N)n3)[C@H]2SC1)C(CO)C(N)=O
• InChI: InChI=1S/C21H26FN7O7S2/c1-29(2,12(6-30)16(23)31)5-3-4-10-7-37-19-14(18(33)28(19)15(10)20(34)35)26-17(32)13(27-36-9-22)11-8-38-21(24)25-11/h3-4,8,12,14,19,30H,5-7,9H2,1-2H3,(H5-,23,24,25,26,31,32,34,35)/p+1/b4-3+,27-13-/t12?,14-,19-/m1/s1
• InChIKey: HIIJAOISZQJDSH-HJNHGJHWSA-O
• XLogP: -1.41
• TPSA: 210.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.62
LogP ≤ 5	-1.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]-[(E)-3-[(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-dimethylazanium?

The IUPAC name of [(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]-[(E)-3-[(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-dimethylazanium (CID 139795596) is [(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]-[(E)-3-[(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-dimethylazanium.

What is the SMILES notation for [(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]-[(E)-3-[(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-dimethylazanium?

The canonical SMILES for [(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]-[(E)-3-[(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-dimethylazanium is C[N+](C)(C/C=C/C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OCF)c3csc(N)n3)[C@H]2SC1)C(CO)C(N)=O.

What is the InChIKey of [(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]-[(E)-3-[(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-dimethylazanium?

The InChIKey is HIIJAOISZQJDSH-HJNHGJHWSA-O. The full InChI is InChI=1S/C21H26FN7O7S2/c1-29(2,12(6-30)16(23)31)5-3-4-10-7-37-19-14(18(33)28(19)15(10)20(34)35)26-17(32)13(27-36-9-22)11-8-38-21(24)25-11/h3-4,8,12,14,19,30H,5-7,9H2,1-2H3,(H5-,23,24,25,26,31,32,34,35)/p+1/b4-3+,27-13-/t12?,14-,19-/m1/s1.

What are the key properties of [(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]-[(E)-3-[(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-dimethylazanium?

[(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]-[(E)-3-[(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-dimethylazanium has a molecular weight of 572.62 g/mol, XLogP of -1.41, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]-[(E)-3-[(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-dimethylazanium is sourced from PubChem (CID 139795596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).