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

C63H59N7O9S2 — CID 173367587

About benzhydryl (6R)-3-[1-(7-hydroxy-6-oxophthalazin-2-yl)prop-1-enyl]-7-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-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-[1-(7-hydroxy-6-oxophthalazin-2-yl)prop-1-enyl]-7-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 173367587) has the molecular formula C63H59N7O9S2 and a molecular weight of 1122.34 g/mol. Its IUPAC name is benzhydryl (6R)-3-[1-(7-hydroxy-6-oxophthalazin-2-yl)prop-1-enyl]-7-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-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-[1-(7-hydroxy-6-oxophthalazin-2-yl)prop-1-enyl]-7-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• PubChem CID: 173367587
• Molecular Formula: C63H59N7O9S2
• Molecular Weight: 1122.34 g/mol
• Exact Mass: 1121.38
• IUPAC Name: benzhydryl (6R)-3-[1-(7-hydroxy-6-oxophthalazin-2-yl)prop-1-enyl]-7-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• SMILES: CC=C(n1cc2cc(O)c(=O)cc-2cn1)C1(C(=O)OC(c2ccccc2)c2ccccc2)CS[C@@H]2C(NC(=O)C(=NOC(C)(C)C(=O)OC(C)(C)C)c3csc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)n3)C(=O)N2C1
• InChI: InChI=1S/C63H59N7O9S2/c1-7-50(70-36-43-34-49(72)48(71)33-42(43)35-64-70)62(58(76)77-53(40-23-13-8-14-24-40)41-25-15-9-16-26-41)38-69-55(74)52(56(69)81-39-62)66-54(73)51(68-79-61(5,6)57(75)78-60(2,3)4)47-37-80-59(65-47)67-63(44-27-17-10-18-28-44,45-29-19-11-20-30-45)46-31-21-12-22-32-46/h7-37,52-53,56,72H,38-39H2,1-6H3,(H,65,67)(H,66,73)/t52?,56-,62?/m1/s1
• InChIKey: OWRYNARUQDDRRG-RRUANSINSA-N
• XLogP: 10.04
• TPSA: 203.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1122.34
LogP ≤ 5	10.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'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 benzhydryl (6R)-3-[1-(7-hydroxy-6-oxophthalazin-2-yl)prop-1-enyl]-7-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-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-[1-(7-hydroxy-6-oxophthalazin-2-yl)prop-1-enyl]-7-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (CID 173367587) is benzhydryl (6R)-3-[1-(7-hydroxy-6-oxophthalazin-2-yl)prop-1-enyl]-7-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-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-[1-(7-hydroxy-6-oxophthalazin-2-yl)prop-1-enyl]-7-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-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-[1-(7-hydroxy-6-oxophthalazin-2-yl)prop-1-enyl]-7-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is CC=C(n1cc2cc(O)c(=O)cc-2cn1)C1(C(=O)OC(c2ccccc2)c2ccccc2)CS[C@@H]2C(NC(=O)C(=NOC(C)(C)C(=O)OC(C)(C)C)c3csc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)n3)C(=O)N2C1.

What is the InChIKey of benzhydryl (6R)-3-[1-(7-hydroxy-6-oxophthalazin-2-yl)prop-1-enyl]-7-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-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 OWRYNARUQDDRRG-RRUANSINSA-N. The full InChI is InChI=1S/C63H59N7O9S2/c1-7-50(70-36-43-34-49(72)48(71)33-42(43)35-64-70)62(58(76)77-53(40-23-13-8-14-24-40)41-25-15-9-16-26-41)38-69-55(74)52(56(69)81-39-62)66-54(73)51(68-79-61(5,6)57(75)78-60(2,3)4)47-37-80-59(65-47)67-63(44-27-17-10-18-28-44,45-29-19-11-20-30-45)46-31-21-12-22-32-46/h7-37,52-53,56,72H,38-39H2,1-6H3,(H,65,67)(H,66,73)/t52?,56-,62?/m1/s1.

What are the key properties of benzhydryl (6R)-3-[1-(7-hydroxy-6-oxophthalazin-2-yl)prop-1-enyl]-7-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-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-[1-(7-hydroxy-6-oxophthalazin-2-yl)prop-1-enyl]-7-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-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 1122.34 g/mol, XLogP of 10.04, 17 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R)-3-[1-(7-hydroxy-6-oxophthalazin-2-yl)prop-1-enyl]-7-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-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 173367587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).