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

C39H40FN8O7S2+ — CID 54501138

About [(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]-[3-[(6S,7R)-2-carboxy-7-[[2-(fluoromethoxyimino)-2-[5-(tritylamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-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]-[3-[(6S,7R)-2-carboxy-7-[[2-(fluoromethoxyimino)-2-[5-(tritylamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-dimethylazanium (PubChem CID 54501138) has the molecular formula C39H40FN8O7S2+ and a molecular weight of 815.93 g/mol. Its IUPAC name is [(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]-[3-[(6S,7R)-2-carboxy-7-[[2-(fluoromethoxyimino)-2-[5-(tritylamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-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]-[3-[(6S,7R)-2-carboxy-7-[[2-(fluoromethoxyimino)-2-[5-(tritylamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-dimethylazanium
• PubChem CID: 54501138
• Molecular Formula: C39H40FN8O7S2+
• Molecular Weight: 815.93 g/mol
• Exact Mass: 815.24
• IUPAC Name: [(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]-[3-[(6S,7R)-2-carboxy-7-[[2-(fluoromethoxyimino)-2-[5-(tritylamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-dimethylazanium
• SMILES: C[N+](C)(CC=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=NOCF)c3nsc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)n3)[C@@H]2SC1)C(CO)C(N)=O
• InChI: InChI=1S/C39H39FN8O7S2/c1-48(2,28(21-49)32(41)50)20-12-13-24-22-56-36-30(35(52)47(36)31(24)37(53)54)42-34(51)29(45-55-23-40)33-43-38(57-46-33)44-39(25-14-6-3-7-15-25,26-16-8-4-9-17-26)27-18-10-5-11-19-27/h3-19,28,30,36,49H,20-23H2,1-2H3,(H4-,41,42,43,44,46,50,51,53,54)/p+1/t28?,30-,36+/m1/s1
• InChIKey: YCMWATOYTOOGOG-LCSUYCEXSA-O
• XLogP: 2.81
• TPSA: 209.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.93
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]-[3-[(6S,7R)-2-carboxy-7-[[2-(fluoromethoxyimino)-2-[5-(tritylamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-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]-[3-[(6S,7R)-2-carboxy-7-[[2-(fluoromethoxyimino)-2-[5-(tritylamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-dimethylazanium (CID 54501138) is [(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]-[3-[(6S,7R)-2-carboxy-7-[[2-(fluoromethoxyimino)-2-[5-(tritylamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-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]-[3-[(6S,7R)-2-carboxy-7-[[2-(fluoromethoxyimino)-2-[5-(tritylamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-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]-[3-[(6S,7R)-2-carboxy-7-[[2-(fluoromethoxyimino)-2-[5-(tritylamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-dimethylazanium is C[N+](C)(CC=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=NOCF)c3nsc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)n3)[C@@H]2SC1)C(CO)C(N)=O.

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

The InChIKey is YCMWATOYTOOGOG-LCSUYCEXSA-O. The full InChI is InChI=1S/C39H39FN8O7S2/c1-48(2,28(21-49)32(41)50)20-12-13-24-22-56-36-30(35(52)47(36)31(24)37(53)54)42-34(51)29(45-55-23-40)33-43-38(57-46-33)44-39(25-14-6-3-7-15-25,26-16-8-4-9-17-26)27-18-10-5-11-19-27/h3-19,28,30,36,49H,20-23H2,1-2H3,(H4-,41,42,43,44,46,50,51,53,54)/p+1/t28?,30-,36+/m1/s1.

What are the key properties of [(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]-[3-[(6S,7R)-2-carboxy-7-[[2-(fluoromethoxyimino)-2-[5-(tritylamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-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]-[3-[(6S,7R)-2-carboxy-7-[[2-(fluoromethoxyimino)-2-[5-(tritylamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-dimethylazanium has a molecular weight of 815.93 g/mol, XLogP of 2.81, 17 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]-[3-[(6S,7R)-2-carboxy-7-[[2-(fluoromethoxyimino)-2-[5-(tritylamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-dimethylazanium is sourced from PubChem (CID 54501138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).