(6R,7R)-3-[(E)-3-[[(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]-dimethylazaniumyl]prop-1-enyl]-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C20H25FN8O7S2 — CID 131717455

About (6R,7R)-3-[(E)-3-[[(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]-dimethylazaniumyl]prop-1-enyl]-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6R,7R)-3-[(E)-3-[[(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]-dimethylazaniumyl]prop-1-enyl]-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 131717455) has the molecular formula C20H25FN8O7S2 and a molecular weight of 572.60 g/mol. Its IUPAC name is (6R,7R)-3-[(E)-3-[[(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]-dimethylazaniumyl]prop-1-enyl]-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (6R,7R)-3-[(E)-3-[[(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]-dimethylazaniumyl]prop-1-enyl]-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 131717455
• Molecular Formula: C20H25FN8O7S2
• Molecular Weight: 572.60 g/mol
• Exact Mass: 572.13
• IUPAC Name: (6R,7R)-3-[(E)-3-[[(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]-dimethylazaniumyl]prop-1-enyl]-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: C[N+](C)(C/C=C/C1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N/OCF)c3nsc(N)n3)[C@H]2SC1)C(CO)C(N)=O
• InChI: InChI=1S/C20H25FN8O7S2/c1-29(2,10(6-30)14(22)31)5-3-4-9-7-37-18-12(17(33)28(18)13(9)19(34)35)24-16(32)11(26-36-8-21)15-25-20(23)38-27-15/h3-4,10,12,18,30H,5-8H2,1-2H3,(H5-,22,23,24,25,27,31,32,34,35)/b4-3+,26-11+/t10?,12-,18-/m1/s1
• InChIKey: UYBFWSKJTCBXMH-IPQOKYJCSA-N
• XLogP: -3.35
• TPSA: 226.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.60
LogP ≤ 5	-3.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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 (6R,7R)-3-[(E)-3-[[(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]-dimethylazaniumyl]prop-1-enyl]-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (6R,7R)-3-[(E)-3-[[(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]-dimethylazaniumyl]prop-1-enyl]-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 131717455) is (6R,7R)-3-[(E)-3-[[(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]-dimethylazaniumyl]prop-1-enyl]-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

The canonical SMILES for (6R,7R)-3-[(E)-3-[[(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]-dimethylazaniumyl]prop-1-enyl]-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is C[N+](C)(C/C=C/C1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N/OCF)c3nsc(N)n3)[C@H]2SC1)C(CO)C(N)=O.

What is the InChIKey of (6R,7R)-3-[(E)-3-[[(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]-dimethylazaniumyl]prop-1-enyl]-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is UYBFWSKJTCBXMH-IPQOKYJCSA-N. The full InChI is InChI=1S/C20H25FN8O7S2/c1-29(2,10(6-30)14(22)31)5-3-4-9-7-37-18-12(17(33)28(18)13(9)19(34)35)24-16(32)11(26-36-8-21)15-25-20(23)38-27-15/h3-4,10,12,18,30H,5-8H2,1-2H3,(H5-,22,23,24,25,27,31,32,34,35)/b4-3+,26-11+/t10?,12-,18-/m1/s1.

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

(6R,7R)-3-[(E)-3-[[(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]-dimethylazaniumyl]prop-1-enyl]-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 572.60 g/mol, XLogP of -3.35, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-[(E)-3-[[(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]-dimethylazaniumyl]prop-1-enyl]-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 131717455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).