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

C21H26N9O6S2+ — CID 88652214

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

[(2S)-1-amino-1-oxopropan-2-yl]-[(E)-3-[(6S,7S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(cyanomethoxyimino)acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-dimethylazanium (PubChem CID 88652214) has the molecular formula C21H26N9O6S2+ and a molecular weight of 564.63 g/mol. Its IUPAC name is [(2S)-1-amino-1-oxopropan-2-yl]-[(E)-3-[(6S,7S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(cyanomethoxyimino)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: [(2S)-1-amino-1-oxopropan-2-yl]-[(E)-3-[(6S,7S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(cyanomethoxyimino)acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-dimethylazanium
• PubChem CID: 88652214
• Molecular Formula: C21H26N9O6S2+
• Molecular Weight: 564.63 g/mol
• Exact Mass: 564.14
• IUPAC Name: [(2S)-1-amino-1-oxopropan-2-yl]-[(E)-3-[(6S,7S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(cyanomethoxyimino)acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-dimethylazanium
• SMILES: C[C@@H](C(N)=O)[N+](C)(C)C/C=C/C1=C(C(=O)O)N2C(=O)[C@H](NC(=O)/C(=N\OCC#N)c3nsc(N)n3)[C@@H]2SC1
• InChI: InChI=1S/C21H25N9O6S2/c1-10(15(23)31)30(2,3)7-4-5-11-9-37-19-13(18(33)29(19)14(11)20(34)35)25-17(32)12(27-36-8-6-22)16-26-21(24)38-28-16/h4-5,10,13,19H,7-9H2,1-3H3,(H5-,23,24,25,26,28,31,32,34,35)/p+1/b5-4+,27-12-/t10-,13-,19-/m0/s1
• InChIKey: XDMZTSQQLPTFNW-NFWOULIVSA-O
• XLogP: -1.39
• TPSA: 226.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.63
LogP ≤ 5	-1.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 [(2S)-1-amino-1-oxopropan-2-yl]-[(E)-3-[(6S,7S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(cyanomethoxyimino)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 [(2S)-1-amino-1-oxopropan-2-yl]-[(E)-3-[(6S,7S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(cyanomethoxyimino)acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-dimethylazanium (CID 88652214) is [(2S)-1-amino-1-oxopropan-2-yl]-[(E)-3-[(6S,7S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(cyanomethoxyimino)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 [(2S)-1-amino-1-oxopropan-2-yl]-[(E)-3-[(6S,7S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(cyanomethoxyimino)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 [(2S)-1-amino-1-oxopropan-2-yl]-[(E)-3-[(6S,7S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(cyanomethoxyimino)acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-dimethylazanium is C[C@@H](C(N)=O)[N+](C)(C)C/C=C/C1=C(C(=O)O)N2C(=O)[C@H](NC(=O)/C(=N\OCC#N)c3nsc(N)n3)[C@@H]2SC1.

What is the InChIKey of [(2S)-1-amino-1-oxopropan-2-yl]-[(E)-3-[(6S,7S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(cyanomethoxyimino)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 XDMZTSQQLPTFNW-NFWOULIVSA-O. The full InChI is InChI=1S/C21H25N9O6S2/c1-10(15(23)31)30(2,3)7-4-5-11-9-37-19-13(18(33)29(19)14(11)20(34)35)25-17(32)12(27-36-8-6-22)16-26-21(24)38-28-16/h4-5,10,13,19H,7-9H2,1-3H3,(H5-,23,24,25,26,28,31,32,34,35)/p+1/b5-4+,27-12-/t10-,13-,19-/m0/s1.

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

[(2S)-1-amino-1-oxopropan-2-yl]-[(E)-3-[(6S,7S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(cyanomethoxyimino)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 564.63 g/mol, XLogP of -1.39, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-amino-1-oxopropan-2-yl]-[(E)-3-[(6S,7S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(cyanomethoxyimino)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 88652214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).