(4-methoxyphenyl)methyl (6R)-3-(3-hydroxyprop-1-enyl)-8-oxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

C61H53N5O7S2 — CID 173339435

About (4-methoxyphenyl)methyl (6R)-3-(3-hydroxyprop-1-enyl)-8-oxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

(4-methoxyphenyl)methyl (6R)-3-(3-hydroxyprop-1-enyl)-8-oxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 173339435) has the molecular formula C61H53N5O7S2 and a molecular weight of 1032.26 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (6R)-3-(3-hydroxyprop-1-enyl)-8-oxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl (6R)-3-(3-hydroxyprop-1-enyl)-8-oxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• PubChem CID: 173339435
• Molecular Formula: C61H53N5O7S2
• Molecular Weight: 1032.26 g/mol
• Exact Mass: 1031.34
• IUPAC Name: (4-methoxyphenyl)methyl (6R)-3-(3-hydroxyprop-1-enyl)-8-oxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• SMILES: COc1ccc(COC(=O)C2(C=CCO)CS[C@@H]3C(NC(=O)C(=NOC(c4ccccc4)(c4ccccc4)c4ccccc4)c4csc(NC(c5ccccc5)(c5ccccc5)c5ccccc5)n4)C(=O)N3C2)cc1
• InChI: InChI=1S/C61H53N5O7S2/c1-71-50-35-33-43(34-36-50)39-72-57(70)59(37-20-38-67)41-66-55(69)53(56(66)75-42-59)63-54(68)52(65-73-61(47-27-14-5-15-28-47,48-29-16-6-17-30-48)49-31-18-7-19-32-49)51-40-74-58(62-51)64-60(44-21-8-2-9-22-44,45-23-10-3-11-24-45)46-25-12-4-13-26-46/h2-37,40,53,56,67H,38-39,41-42H2,1H3,(H,62,64)(H,63,68)/t53?,56-,59?/m1/s1
• InChIKey: PXYMQOWMZGEGMB-QDBPZWARSA-N
• XLogP: 9.95
• TPSA: 151.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1032.26
LogP ≤ 5	9.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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 (4-methoxyphenyl)methyl (6R)-3-(3-hydroxyprop-1-enyl)-8-oxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The IUPAC name of (4-methoxyphenyl)methyl (6R)-3-(3-hydroxyprop-1-enyl)-8-oxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (CID 173339435) is (4-methoxyphenyl)methyl (6R)-3-(3-hydroxyprop-1-enyl)-8-oxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

What is the SMILES notation for (4-methoxyphenyl)methyl (6R)-3-(3-hydroxyprop-1-enyl)-8-oxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The canonical SMILES for (4-methoxyphenyl)methyl (6R)-3-(3-hydroxyprop-1-enyl)-8-oxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is COc1ccc(COC(=O)C2(C=CCO)CS[C@@H]3C(NC(=O)C(=NOC(c4ccccc4)(c4ccccc4)c4ccccc4)c4csc(NC(c5ccccc5)(c5ccccc5)c5ccccc5)n4)C(=O)N3C2)cc1.

What is the InChIKey of (4-methoxyphenyl)methyl (6R)-3-(3-hydroxyprop-1-enyl)-8-oxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The InChIKey is PXYMQOWMZGEGMB-QDBPZWARSA-N. The full InChI is InChI=1S/C61H53N5O7S2/c1-71-50-35-33-43(34-36-50)39-72-57(70)59(37-20-38-67)41-66-55(69)53(56(66)75-42-59)63-54(68)52(65-73-61(47-27-14-5-15-28-47,48-29-16-6-17-30-48)49-31-18-7-19-32-49)51-40-74-58(62-51)64-60(44-21-8-2-9-22-44,45-23-10-3-11-24-45)46-25-12-4-13-26-46/h2-37,40,53,56,67H,38-39,41-42H2,1H3,(H,62,64)(H,63,68)/t53?,56-,59?/m1/s1.

What are the key properties of (4-methoxyphenyl)methyl (6R)-3-(3-hydroxyprop-1-enyl)-8-oxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

(4-methoxyphenyl)methyl (6R)-3-(3-hydroxyprop-1-enyl)-8-oxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 1032.26 g/mol, XLogP of 9.95, 19 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl (6R)-3-(3-hydroxyprop-1-enyl)-8-oxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 173339435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).