benzhydryl (6R)-3-(2-chloroethenyl)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

C34H34ClN5O8S2 — CID 173415050

About benzhydryl (6R)-3-(2-chloroethenyl)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-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-(2-chloroethenyl)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-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 173415050) has the molecular formula C34H34ClN5O8S2 and a molecular weight of 740.26 g/mol. Its IUPAC name is benzhydryl (6R)-3-(2-chloroethenyl)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-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-(2-chloroethenyl)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-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: 173415050
• Molecular Formula: C34H34ClN5O8S2
• Molecular Weight: 740.26 g/mol
• Exact Mass: 739.15
• IUPAC Name: benzhydryl (6R)-3-(2-chloroethenyl)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• SMILES: CC(C)(C)OC(=O)CON=C(C(=O)NC1C(=O)N2CC(C=CCl)(C(=O)OC(c3ccccc3)c3ccccc3)CS[C@H]12)c1csc(NC=O)n1
• InChI: InChI=1S/C34H34ClN5O8S2/c1-33(2,3)48-24(42)16-46-39-25(23-17-49-32(37-23)36-20-41)28(43)38-26-29(44)40-18-34(14-15-35,19-50-30(26)40)31(45)47-27(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-15,17,20,26-27,30H,16,18-19H2,1-3H3,(H,38,43)(H,36,37,41)/t26?,30-,34?/m1/s1
• InChIKey: PECUBCIBJOAPDY-PQVCLWJQSA-N
• XLogP: 4.25
• TPSA: 165.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.26
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R)-3-(2-chloroethenyl)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-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-(2-chloroethenyl)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (CID 173415050) is benzhydryl (6R)-3-(2-chloroethenyl)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-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-(2-chloroethenyl)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-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-(2-chloroethenyl)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is CC(C)(C)OC(=O)CON=C(C(=O)NC1C(=O)N2CC(C=CCl)(C(=O)OC(c3ccccc3)c3ccccc3)CS[C@H]12)c1csc(NC=O)n1.

What is the InChIKey of benzhydryl (6R)-3-(2-chloroethenyl)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-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 PECUBCIBJOAPDY-PQVCLWJQSA-N. The full InChI is InChI=1S/C34H34ClN5O8S2/c1-33(2,3)48-24(42)16-46-39-25(23-17-49-32(37-23)36-20-41)28(43)38-26-29(44)40-18-34(14-15-35,19-50-30(26)40)31(45)47-27(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-15,17,20,26-27,30H,16,18-19H2,1-3H3,(H,38,43)(H,36,37,41)/t26?,30-,34?/m1/s1.

What are the key properties of benzhydryl (6R)-3-(2-chloroethenyl)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-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-(2-chloroethenyl)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-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 740.26 g/mol, XLogP of 4.25, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R)-3-(2-chloroethenyl)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-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 173415050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).