benzhydryl (6R)-3-ethenyl-7-[[2-(6-formamido-2-pyridinyl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

C36H37N5O8S — CID 173359384

About benzhydryl (6R)-3-ethenyl-7-[[2-(6-formamido-2-pyridinyl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

benzhydryl (6R)-3-ethenyl-7-[[2-(6-formamido-2-pyridinyl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 173359384) has the molecular formula C36H37N5O8S and a molecular weight of 699.79 g/mol. Its IUPAC name is benzhydryl (6R)-3-ethenyl-7-[[2-(6-formamido-2-pyridinyl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R)-3-ethenyl-7-[[2-(6-formamido-2-pyridinyl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• PubChem CID: 173359384
• Molecular Formula: C36H37N5O8S
• Molecular Weight: 699.79 g/mol
• Exact Mass: 699.24
• IUPAC Name: benzhydryl (6R)-3-ethenyl-7-[[2-(6-formamido-2-pyridinyl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• SMILES: C=CC1(C(=O)OC(c2ccccc2)c2ccccc2)CS[C@@H]2C(NC(=O)C(=NOCC(=O)OC(C)(C)C)c3cccc(NC=O)n3)C(=O)N2C1
• InChI: InChI=1S/C36H37N5O8S/c1-5-36(34(46)48-30(23-13-8-6-9-14-23)24-15-10-7-11-16-24)20-41-32(45)29(33(41)50-21-36)39-31(44)28(25-17-12-18-26(38-25)37-22-42)40-47-19-27(43)49-35(2,3)4/h5-18,22,29-30,33H,1,19-21H2,2-4H3,(H,39,44)(H,37,38,42)/t29?,33-,36?/m1/s1
• InChIKey: GBOXUANXUWAMRZ-CPWGSRFHSA-N
• XLogP: 3.62
• TPSA: 165.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.79
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R)-3-ethenyl-7-[[2-(6-formamido-2-pyridinyl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The IUPAC name of benzhydryl (6R)-3-ethenyl-7-[[2-(6-formamido-2-pyridinyl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (CID 173359384) is benzhydryl (6R)-3-ethenyl-7-[[2-(6-formamido-2-pyridinyl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

What is the SMILES notation for benzhydryl (6R)-3-ethenyl-7-[[2-(6-formamido-2-pyridinyl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The canonical SMILES for benzhydryl (6R)-3-ethenyl-7-[[2-(6-formamido-2-pyridinyl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is C=CC1(C(=O)OC(c2ccccc2)c2ccccc2)CS[C@@H]2C(NC(=O)C(=NOCC(=O)OC(C)(C)C)c3cccc(NC=O)n3)C(=O)N2C1.

What is the InChIKey of benzhydryl (6R)-3-ethenyl-7-[[2-(6-formamido-2-pyridinyl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The InChIKey is GBOXUANXUWAMRZ-CPWGSRFHSA-N. The full InChI is InChI=1S/C36H37N5O8S/c1-5-36(34(46)48-30(23-13-8-6-9-14-23)24-15-10-7-11-16-24)20-41-32(45)29(33(41)50-21-36)39-31(44)28(25-17-12-18-26(38-25)37-22-42)40-47-19-27(43)49-35(2,3)4/h5-18,22,29-30,33H,1,19-21H2,2-4H3,(H,39,44)(H,37,38,42)/t29?,33-,36?/m1/s1.

What are the key properties of benzhydryl (6R)-3-ethenyl-7-[[2-(6-formamido-2-pyridinyl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

benzhydryl (6R)-3-ethenyl-7-[[2-(6-formamido-2-pyridinyl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 699.79 g/mol, XLogP of 3.62, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R)-3-ethenyl-7-[[2-(6-formamido-2-pyridinyl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 173359384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).