(4-methoxyphenyl)methyl (6S)-8-oxo-3-[(triphenyl-λ5-phosphanylidene)methyl]-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C77H62N5O6PS2 — CID 54060147

About (4-methoxyphenyl)methyl (6S)-8-oxo-3-[(triphenyl-λ5-phosphanylidene)methyl]-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4-methoxyphenyl)methyl (6S)-8-oxo-3-[(triphenyl-λ5-phosphanylidene)methyl]-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 54060147) has the molecular formula C77H62N5O6PS2 and a molecular weight of 1248.48 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (6S)-8-oxo-3-[(triphenyl-λ5-phosphanylidene)methyl]-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl (6S)-8-oxo-3-[(triphenyl-λ5-phosphanylidene)methyl]-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 54060147
• Molecular Formula: C77H62N5O6PS2
• Molecular Weight: 1248.48 g/mol
• Exact Mass: 1247.39
• IUPAC Name: (4-methoxyphenyl)methyl (6S)-8-oxo-3-[(triphenyl-λ5-phosphanylidene)methyl]-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: COc1ccc(COC(=O)C2=C(C=P(c3ccccc3)(c3ccccc3)c3ccccc3)CS[C@H]3C(NC(=O)C(=NOC(c4ccccc4)(c4ccccc4)c4ccccc4)c4csc(NC(c5ccccc5)(c5ccccc5)c5ccccc5)n4)C(=O)N23)cc1
• InChI: InChI=1S/C77H62N5O6PS2/c1-86-63-49-47-55(48-50-63)51-87-74(85)70-56(52-89(64-41-23-8-24-42-64,65-43-25-9-26-44-65)66-45-27-10-28-46-66)53-90-73-69(72(84)82(70)73)79-71(83)68(81-88-77(60-35-17-5-18-36-60,61-37-19-6-20-38-61)62-39-21-7-22-40-62)67-54-91-75(78-67)80-76(57-29-11-2-12-30-57,58-31-13-3-14-32-58)59-33-15-4-16-34-59/h2-50,52,54,69,73H,51,53H2,1H3,(H,78,80)(H,79,83)/t69?,73-/m0/s1
• InChIKey: LZCOIZATDVBLQL-BVKNWFONSA-N
• XLogP: 13.46
• TPSA: 131.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1248.48
LogP ≤ 5	13.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (6S)-8-oxo-3-[(triphenyl-λ5-phosphanylidene)methyl]-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (4-methoxyphenyl)methyl (6S)-8-oxo-3-[(triphenyl-λ5-phosphanylidene)methyl]-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 54060147) is (4-methoxyphenyl)methyl (6S)-8-oxo-3-[(triphenyl-λ5-phosphanylidene)methyl]-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (4-methoxyphenyl)methyl (6S)-8-oxo-3-[(triphenyl-λ5-phosphanylidene)methyl]-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (4-methoxyphenyl)methyl (6S)-8-oxo-3-[(triphenyl-λ5-phosphanylidene)methyl]-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COc1ccc(COC(=O)C2=C(C=P(c3ccccc3)(c3ccccc3)c3ccccc3)CS[C@H]3C(NC(=O)C(=NOC(c4ccccc4)(c4ccccc4)c4ccccc4)c4csc(NC(c5ccccc5)(c5ccccc5)c5ccccc5)n4)C(=O)N23)cc1.

What is the InChIKey of (4-methoxyphenyl)methyl (6S)-8-oxo-3-[(triphenyl-λ5-phosphanylidene)methyl]-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is LZCOIZATDVBLQL-BVKNWFONSA-N. The full InChI is InChI=1S/C77H62N5O6PS2/c1-86-63-49-47-55(48-50-63)51-87-74(85)70-56(52-89(64-41-23-8-24-42-64,65-43-25-9-26-44-65)66-45-27-10-28-46-66)53-90-73-69(72(84)82(70)73)79-71(83)68(81-88-77(60-35-17-5-18-36-60,61-37-19-6-20-38-61)62-39-21-7-22-40-62)67-54-91-75(78-67)80-76(57-29-11-2-12-30-57,58-31-13-3-14-32-58)59-33-15-4-16-34-59/h2-50,52,54,69,73H,51,53H2,1H3,(H,78,80)(H,79,83)/t69?,73-/m0/s1.

What are the key properties of (4-methoxyphenyl)methyl (6S)-8-oxo-3-[(triphenyl-λ5-phosphanylidene)methyl]-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(4-methoxyphenyl)methyl (6S)-8-oxo-3-[(triphenyl-λ5-phosphanylidene)methyl]-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 1248.48 g/mol, XLogP of 13.46, 21 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl (6S)-8-oxo-3-[(triphenyl-λ5-phosphanylidene)methyl]-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 54060147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).