tert-butyl 2-[[2-[[(6R)-2-benzhydryloxycarbothioyl-3-ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(6-formamido-2-pyridinyl)-2-oxoethylidene]amino]oxyacetate

C36H37N5O7S2 — CID 131713541

About tert-butyl 2-[[2-[[(6R)-2-benzhydryloxycarbothioyl-3-ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(6-formamido-2-pyridinyl)-2-oxoethylidene]amino]oxyacetate

tert-butyl 2-[[2-[[(6R)-2-benzhydryloxycarbothioyl-3-ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(6-formamido-2-pyridinyl)-2-oxoethylidene]amino]oxyacetate (PubChem CID 131713541) has the molecular formula C36H37N5O7S2 and a molecular weight of 715.85 g/mol. Its IUPAC name is tert-butyl 2-[[2-[[(6R)-2-benzhydryloxycarbothioyl-3-ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(6-formamido-2-pyridinyl)-2-oxoethylidene]amino]oxyacetate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-[[(6R)-2-benzhydryloxycarbothioyl-3-ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(6-formamido-2-pyridinyl)-2-oxoethylidene]amino]oxyacetate
• PubChem CID: 131713541
• Molecular Formula: C36H37N5O7S2
• Molecular Weight: 715.85 g/mol
• Exact Mass: 715.21
• IUPAC Name: tert-butyl 2-[[2-[[(6R)-2-benzhydryloxycarbothioyl-3-ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(6-formamido-2-pyridinyl)-2-oxoethylidene]amino]oxyacetate
• SMILES: CCC1=C(C(=S)OC(c2ccccc2)c2ccccc2)N2C(=O)C(NC(=O)C(=NOCC(=O)OC(C)(C)C)c3cccc(NC=O)n3)[C@H]2SC1
• InChI: InChI=1S/C36H37N5O7S2/c1-5-22-20-50-34-29(33(45)41(34)30(22)35(49)47-31(23-13-8-6-9-14-23)24-15-10-7-11-16-24)39-32(44)28(25-17-12-18-26(38-25)37-21-42)40-46-19-27(43)48-36(2,3)4/h6-18,21,29,31,34H,5,19-20H2,1-4H3,(H,39,44)(H,37,38,42)/t29?,34-/m1/s1
• InChIKey: AAAWYYGPXYVNMA-VWERDZHISA-N
• XLogP: 4.91
• TPSA: 148.52 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	715.85
LogP ≤ 5	4.91
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[[(6R)-2-benzhydryloxycarbothioyl-3-ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(6-formamido-2-pyridinyl)-2-oxoethylidene]amino]oxyacetate?

The IUPAC name of tert-butyl 2-[[2-[[(6R)-2-benzhydryloxycarbothioyl-3-ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(6-formamido-2-pyridinyl)-2-oxoethylidene]amino]oxyacetate (CID 131713541) is tert-butyl 2-[[2-[[(6R)-2-benzhydryloxycarbothioyl-3-ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(6-formamido-2-pyridinyl)-2-oxoethylidene]amino]oxyacetate.

What is the SMILES notation for tert-butyl 2-[[2-[[(6R)-2-benzhydryloxycarbothioyl-3-ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(6-formamido-2-pyridinyl)-2-oxoethylidene]amino]oxyacetate?

The canonical SMILES for tert-butyl 2-[[2-[[(6R)-2-benzhydryloxycarbothioyl-3-ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(6-formamido-2-pyridinyl)-2-oxoethylidene]amino]oxyacetate is CCC1=C(C(=S)OC(c2ccccc2)c2ccccc2)N2C(=O)C(NC(=O)C(=NOCC(=O)OC(C)(C)C)c3cccc(NC=O)n3)[C@H]2SC1.

What is the InChIKey of tert-butyl 2-[[2-[[(6R)-2-benzhydryloxycarbothioyl-3-ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(6-formamido-2-pyridinyl)-2-oxoethylidene]amino]oxyacetate?

The InChIKey is AAAWYYGPXYVNMA-VWERDZHISA-N. The full InChI is InChI=1S/C36H37N5O7S2/c1-5-22-20-50-34-29(33(45)41(34)30(22)35(49)47-31(23-13-8-6-9-14-23)24-15-10-7-11-16-24)39-32(44)28(25-17-12-18-26(38-25)37-21-42)40-46-19-27(43)48-36(2,3)4/h6-18,21,29,31,34H,5,19-20H2,1-4H3,(H,39,44)(H,37,38,42)/t29?,34-/m1/s1.

What are the key properties of tert-butyl 2-[[2-[[(6R)-2-benzhydryloxycarbothioyl-3-ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(6-formamido-2-pyridinyl)-2-oxoethylidene]amino]oxyacetate?

tert-butyl 2-[[2-[[(6R)-2-benzhydryloxycarbothioyl-3-ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(6-formamido-2-pyridinyl)-2-oxoethylidene]amino]oxyacetate has a molecular weight of 715.85 g/mol, XLogP of 4.91, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-[[(6R)-2-benzhydryloxycarbothioyl-3-ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(6-formamido-2-pyridinyl)-2-oxoethylidene]amino]oxyacetate is sourced from PubChem (CID 131713541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).