butyl (6R,7R)-3-(bromomethyl)-5,8-dioxo-7-[[(2Z)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-[(1-tritylimidazol-4-yl)methoxyimino]acetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C59H52BrN7O6S2 — CID 88672198

About butyl (6R,7R)-3-(bromomethyl)-5,8-dioxo-7-[[(2Z)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-[(1-tritylimidazol-4-yl)methoxyimino]acetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

butyl (6R,7R)-3-(bromomethyl)-5,8-dioxo-7-[[(2Z)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-[(1-tritylimidazol-4-yl)methoxyimino]acetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88672198) has the molecular formula C59H52BrN7O6S2 and a molecular weight of 1099.15 g/mol. Its IUPAC name is butyl (6R,7R)-3-(bromomethyl)-5,8-dioxo-7-[[(2Z)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-[(1-tritylimidazol-4-yl)methoxyimino]acetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: butyl (6R,7R)-3-(bromomethyl)-5,8-dioxo-7-[[(2Z)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-[(1-tritylimidazol-4-yl)methoxyimino]acetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88672198
• Molecular Formula: C59H52BrN7O6S2
• Molecular Weight: 1099.15 g/mol
• Exact Mass: 1097.26
• IUPAC Name: butyl (6R,7R)-3-(bromomethyl)-5,8-dioxo-7-[[(2Z)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-[(1-tritylimidazol-4-yl)methoxyimino]acetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CCCCOC(=O)C1=C(CBr)CS(=O)[C@@H]2[C@H](NC(=O)/C(=N\OCc3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)cn3)c3csc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)n3)C(=O)N12
• InChI: InChI=1S/C59H52BrN7O6S2/c1-2-3-34-72-56(70)52-41(35-60)39-75(71)55-51(54(69)67(52)55)63-53(68)50(49-38-74-57(62-49)64-58(42-22-10-4-11-23-42,43-24-12-5-13-25-43)44-26-14-6-15-27-44)65-73-37-48-36-66(40-61-48)59(45-28-16-7-17-29-45,46-30-18-8-19-31-46)47-32-20-9-21-33-47/h4-33,36,38,40,51,55H,2-3,34-35,37,39H2,1H3,(H,62,64)(H,63,68)/b65-50-/t51-,55-,75?/m1/s1
• InChIKey: MIVYHFKZZMWZBC-RVPCUIBLSA-N
• XLogP: 9.91
• TPSA: 157.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1099.15
LogP ≤ 5	9.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butyl (6R,7R)-3-(bromomethyl)-5,8-dioxo-7-[[(2Z)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-[(1-tritylimidazol-4-yl)methoxyimino]acetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of butyl (6R,7R)-3-(bromomethyl)-5,8-dioxo-7-[[(2Z)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-[(1-tritylimidazol-4-yl)methoxyimino]acetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88672198) is butyl (6R,7R)-3-(bromomethyl)-5,8-dioxo-7-[[(2Z)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-[(1-tritylimidazol-4-yl)methoxyimino]acetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for butyl (6R,7R)-3-(bromomethyl)-5,8-dioxo-7-[[(2Z)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-[(1-tritylimidazol-4-yl)methoxyimino]acetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for butyl (6R,7R)-3-(bromomethyl)-5,8-dioxo-7-[[(2Z)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-[(1-tritylimidazol-4-yl)methoxyimino]acetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCCCOC(=O)C1=C(CBr)CS(=O)[C@@H]2[C@H](NC(=O)/C(=N\OCc3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)cn3)c3csc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)n3)C(=O)N12.

What is the InChIKey of butyl (6R,7R)-3-(bromomethyl)-5,8-dioxo-7-[[(2Z)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-[(1-tritylimidazol-4-yl)methoxyimino]acetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is MIVYHFKZZMWZBC-RVPCUIBLSA-N. The full InChI is InChI=1S/C59H52BrN7O6S2/c1-2-3-34-72-56(70)52-41(35-60)39-75(71)55-51(54(69)67(52)55)63-53(68)50(49-38-74-57(62-49)64-58(42-22-10-4-11-23-42,43-24-12-5-13-25-43)44-26-14-6-15-27-44)65-73-37-48-36-66(40-61-48)59(45-28-16-7-17-29-45,46-30-18-8-19-31-46)47-32-20-9-21-33-47/h4-33,36,38,40,51,55H,2-3,34-35,37,39H2,1H3,(H,62,64)(H,63,68)/b65-50-/t51-,55-,75?/m1/s1.

What are the key properties of butyl (6R,7R)-3-(bromomethyl)-5,8-dioxo-7-[[(2Z)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-[(1-tritylimidazol-4-yl)methoxyimino]acetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

butyl (6R,7R)-3-(bromomethyl)-5,8-dioxo-7-[[(2Z)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-[(1-tritylimidazol-4-yl)methoxyimino]acetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 1099.15 g/mol, XLogP of 9.91, 20 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for butyl (6R,7R)-3-(bromomethyl)-5,8-dioxo-7-[[(2Z)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-[(1-tritylimidazol-4-yl)methoxyimino]acetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88672198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).