benzhydryl (5R,6S)-4-diazo-3-methyl-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C29H24N4O6S — CID 54557635

About benzhydryl (5R,6S)-4-diazo-3-methyl-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (5R,6S)-4-diazo-3-methyl-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 54557635) has the molecular formula C29H24N4O6S and a molecular weight of 556.60 g/mol. Its IUPAC name is benzhydryl (5R,6S)-4-diazo-3-methyl-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (5R,6S)-4-diazo-3-methyl-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 54557635
• Molecular Formula: C29H24N4O6S
• Molecular Weight: 556.60 g/mol
• Exact Mass: 556.14
• IUPAC Name: benzhydryl (5R,6S)-4-diazo-3-methyl-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(NC(=O)COc3ccccc3)[C@@H]2[S@@](=O)C1=[N+]=[N-]
• InChI: InChI=1S/C29H24N4O6S/c1-18-24(29(36)39-25(19-11-5-2-6-12-19)20-13-7-3-8-14-20)33-27(35)23(28(33)40(37)26(18)32-30)31-22(34)17-38-21-15-9-4-10-16-21/h2-16,23,25,28H,17H2,1H3,(H,31,34)/t23?,28-,40-/m0/s1
• InChIKey: ZOGYVFSPOJPLGY-GJQWMXNNSA-N
• XLogP: 2.72
• TPSA: 138.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.60
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl (5R,6S)-4-diazo-3-methyl-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (5R,6S)-4-diazo-3-methyl-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 54557635) is benzhydryl (5R,6S)-4-diazo-3-methyl-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (5R,6S)-4-diazo-3-methyl-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (5R,6S)-4-diazo-3-methyl-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(NC(=O)COc3ccccc3)[C@@H]2[S@@](=O)C1=[N+]=[N-].

What is the InChIKey of benzhydryl (5R,6S)-4-diazo-3-methyl-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is ZOGYVFSPOJPLGY-GJQWMXNNSA-N. The full InChI is InChI=1S/C29H24N4O6S/c1-18-24(29(36)39-25(19-11-5-2-6-12-19)20-13-7-3-8-14-20)33-27(35)23(28(33)40(37)26(18)32-30)31-22(34)17-38-21-15-9-4-10-16-21/h2-16,23,25,28H,17H2,1H3,(H,31,34)/t23?,28-,40-/m0/s1.

What are the key properties of benzhydryl (5R,6S)-4-diazo-3-methyl-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (5R,6S)-4-diazo-3-methyl-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 556.60 g/mol, XLogP of 2.72, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (5R,6S)-4-diazo-3-methyl-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 54557635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).