(4-methoxyphenyl)methyl (6R)-7-[[2-(2-benzhydryloxy-2-oxoethoxy)imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-([1,3]thiazolo[4,5-c]pyridin-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

C61H51N7O8S4 — CID 173341233

About (4-methoxyphenyl)methyl (6R)-7-[[2-(2-benzhydryloxy-2-oxoethoxy)imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-([1,3]thiazolo[4,5-c]pyridin-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

(4-methoxyphenyl)methyl (6R)-7-[[2-(2-benzhydryloxy-2-oxoethoxy)imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-([1,3]thiazolo[4,5-c]pyridin-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 173341233) has the molecular formula C61H51N7O8S4 and a molecular weight of 1138.39 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (6R)-7-[[2-(2-benzhydryloxy-2-oxoethoxy)imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-([1,3]thiazolo[4,5-c]pyridin-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl (6R)-7-[[2-(2-benzhydryloxy-2-oxoethoxy)imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-([1,3]thiazolo[4,5-c]pyridin-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• PubChem CID: 173341233
• Molecular Formula: C61H51N7O8S4
• Molecular Weight: 1138.39 g/mol
• Exact Mass: 1137.27
• IUPAC Name: (4-methoxyphenyl)methyl (6R)-7-[[2-(2-benzhydryloxy-2-oxoethoxy)imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-([1,3]thiazolo[4,5-c]pyridin-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• SMILES: COc1ccc(COC(=O)C2(CSc3nc4cnccc4s3)CS[C@@H]3C(NC(=O)C(=NOCC(=O)OC(c4ccccc4)c4ccccc4)c4csc(NC(c5ccccc5)(c5ccccc5)c5ccccc5)n4)C(=O)N3C2)cc1
• InChI: InChI=1S/C61H51N7O8S4/c1-73-46-29-27-40(28-30-46)34-74-57(72)60(39-79-59-64-47-33-62-32-31-49(47)80-59)37-68-55(71)52(56(68)78-38-60)65-54(70)51(67-75-35-50(69)76-53(41-17-7-2-8-18-41)42-19-9-3-10-20-42)48-36-77-58(63-48)66-61(43-21-11-4-12-22-43,44-23-13-5-14-24-44)45-25-15-6-16-26-45/h2-33,36,52-53,56H,34-35,37-39H2,1H3,(H,63,66)(H,65,70)/t52?,56-,60?/m1/s1
• InChIKey: XUVXSDZOEMRHON-WGVBFUSQSA-N
• XLogP: 10.54
• TPSA: 183.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1138.39
LogP ≤ 5	10.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

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 (4-methoxyphenyl)methyl (6R)-7-[[2-(2-benzhydryloxy-2-oxoethoxy)imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-([1,3]thiazolo[4,5-c]pyridin-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The IUPAC name of (4-methoxyphenyl)methyl (6R)-7-[[2-(2-benzhydryloxy-2-oxoethoxy)imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-([1,3]thiazolo[4,5-c]pyridin-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (CID 173341233) is (4-methoxyphenyl)methyl (6R)-7-[[2-(2-benzhydryloxy-2-oxoethoxy)imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-([1,3]thiazolo[4,5-c]pyridin-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

What is the SMILES notation for (4-methoxyphenyl)methyl (6R)-7-[[2-(2-benzhydryloxy-2-oxoethoxy)imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-([1,3]thiazolo[4,5-c]pyridin-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The canonical SMILES for (4-methoxyphenyl)methyl (6R)-7-[[2-(2-benzhydryloxy-2-oxoethoxy)imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-([1,3]thiazolo[4,5-c]pyridin-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is COc1ccc(COC(=O)C2(CSc3nc4cnccc4s3)CS[C@@H]3C(NC(=O)C(=NOCC(=O)OC(c4ccccc4)c4ccccc4)c4csc(NC(c5ccccc5)(c5ccccc5)c5ccccc5)n4)C(=O)N3C2)cc1.

What is the InChIKey of (4-methoxyphenyl)methyl (6R)-7-[[2-(2-benzhydryloxy-2-oxoethoxy)imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-([1,3]thiazolo[4,5-c]pyridin-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The InChIKey is XUVXSDZOEMRHON-WGVBFUSQSA-N. The full InChI is InChI=1S/C61H51N7O8S4/c1-73-46-29-27-40(28-30-46)34-74-57(72)60(39-79-59-64-47-33-62-32-31-49(47)80-59)37-68-55(71)52(56(68)78-38-60)65-54(70)51(67-75-35-50(69)76-53(41-17-7-2-8-18-41)42-19-9-3-10-20-42)48-36-77-58(63-48)66-61(43-21-11-4-12-22-43,44-23-13-5-14-24-44)45-25-15-6-16-26-45/h2-33,36,52-53,56H,34-35,37-39H2,1H3,(H,63,66)(H,65,70)/t52?,56-,60?/m1/s1.

What are the key properties of (4-methoxyphenyl)methyl (6R)-7-[[2-(2-benzhydryloxy-2-oxoethoxy)imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-([1,3]thiazolo[4,5-c]pyridin-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

(4-methoxyphenyl)methyl (6R)-7-[[2-(2-benzhydryloxy-2-oxoethoxy)imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-([1,3]thiazolo[4,5-c]pyridin-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 1138.39 g/mol, XLogP of 10.54, 21 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl (6R)-7-[[2-(2-benzhydryloxy-2-oxoethoxy)imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-([1,3]thiazolo[4,5-c]pyridin-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 173341233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).