benzhydryl (6R)-3-[3-(7-hydroxy-6-oxophthalazin-2-yl)prop-1-enyl]-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

C56H47N7O7S2 — CID 173369001

About benzhydryl (6R)-3-[3-(7-hydroxy-6-oxophthalazin-2-yl)prop-1-enyl]-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

benzhydryl (6R)-3-[3-(7-hydroxy-6-oxophthalazin-2-yl)prop-1-enyl]-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 173369001) has the molecular formula C56H47N7O7S2 and a molecular weight of 994.17 g/mol. Its IUPAC name is benzhydryl (6R)-3-[3-(7-hydroxy-6-oxophthalazin-2-yl)prop-1-enyl]-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R)-3-[3-(7-hydroxy-6-oxophthalazin-2-yl)prop-1-enyl]-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• PubChem CID: 173369001
• Molecular Formula: C56H47N7O7S2
• Molecular Weight: 994.17 g/mol
• Exact Mass: 993.30
• IUPAC Name: benzhydryl (6R)-3-[3-(7-hydroxy-6-oxophthalazin-2-yl)prop-1-enyl]-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• SMILES: CON=C(C(=O)NC1C(=O)N2CC(C=CCn3cc4cc(O)c(=O)cc-4cn3)(C(=O)OC(c3ccccc3)c3ccccc3)CS[C@H]12)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
• InChI: InChI=1S/C56H47N7O7S2/c1-69-61-47(44-34-71-54(58-44)60-56(41-22-11-4-12-23-41,42-24-13-5-14-25-42)43-26-15-6-16-27-43)50(66)59-48-51(67)63-35-55(36-72-52(48)63,28-17-29-62-33-40-31-46(65)45(64)30-39(40)32-57-62)53(68)70-49(37-18-7-2-8-19-37)38-20-9-3-10-21-38/h2-28,30-34,48-49,52,65H,29,35-36H2,1H3,(H,58,60)(H,59,66)/t48?,52-,55?/m1/s1
• InChIKey: HHVVPGJNWZFJLD-VUOOAXJPSA-N
• XLogP: 8.24
• TPSA: 177.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	994.17
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 benzhydryl (6R)-3-[3-(7-hydroxy-6-oxophthalazin-2-yl)prop-1-enyl]-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The IUPAC name of benzhydryl (6R)-3-[3-(7-hydroxy-6-oxophthalazin-2-yl)prop-1-enyl]-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (CID 173369001) is benzhydryl (6R)-3-[3-(7-hydroxy-6-oxophthalazin-2-yl)prop-1-enyl]-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

What is the SMILES notation for benzhydryl (6R)-3-[3-(7-hydroxy-6-oxophthalazin-2-yl)prop-1-enyl]-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The canonical SMILES for benzhydryl (6R)-3-[3-(7-hydroxy-6-oxophthalazin-2-yl)prop-1-enyl]-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is CON=C(C(=O)NC1C(=O)N2CC(C=CCn3cc4cc(O)c(=O)cc-4cn3)(C(=O)OC(c3ccccc3)c3ccccc3)CS[C@H]12)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1.

What is the InChIKey of benzhydryl (6R)-3-[3-(7-hydroxy-6-oxophthalazin-2-yl)prop-1-enyl]-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The InChIKey is HHVVPGJNWZFJLD-VUOOAXJPSA-N. The full InChI is InChI=1S/C56H47N7O7S2/c1-69-61-47(44-34-71-54(58-44)60-56(41-22-11-4-12-23-41,42-24-13-5-14-25-42)43-26-15-6-16-27-43)50(66)59-48-51(67)63-35-55(36-72-52(48)63,28-17-29-62-33-40-31-46(65)45(64)30-39(40)32-57-62)53(68)70-49(37-18-7-2-8-19-37)38-20-9-3-10-21-38/h2-28,30-34,48-49,52,65H,29,35-36H2,1H3,(H,58,60)(H,59,66)/t48?,52-,55?/m1/s1.

What are the key properties of benzhydryl (6R)-3-[3-(7-hydroxy-6-oxophthalazin-2-yl)prop-1-enyl]-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

benzhydryl (6R)-3-[3-(7-hydroxy-6-oxophthalazin-2-yl)prop-1-enyl]-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 994.17 g/mol, XLogP of 8.24, 16 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R)-3-[3-(7-hydroxy-6-oxophthalazin-2-yl)prop-1-enyl]-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 173369001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).