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

C63H53N9O6S2 — CID 139820090

About (4-methoxyphenyl)methyl (6R)-3-[(E)-3-(5-methyltetrazol-1-yl)prop-1-enyl]-8-oxo-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 (6R)-3-[(E)-3-(5-methyltetrazol-1-yl)prop-1-enyl]-8-oxo-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 139820090) has the molecular formula C63H53N9O6S2 and a molecular weight of 1096.31 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (6R)-3-[(E)-3-(5-methyltetrazol-1-yl)prop-1-enyl]-8-oxo-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 (6R)-3-[(E)-3-(5-methyltetrazol-1-yl)prop-1-enyl]-8-oxo-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: 139820090
• Molecular Formula: C63H53N9O6S2
• Molecular Weight: 1096.31 g/mol
• Exact Mass: 1095.36
• IUPAC Name: (4-methoxyphenyl)methyl (6R)-3-[(E)-3-(5-methyltetrazol-1-yl)prop-1-enyl]-8-oxo-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=C/Cn3nnnc3C)CS[C@@H]3C(NC(=O)C(=NOC(c4ccccc4)(c4ccccc4)c4ccccc4)c4csc(NC(c5ccccc5)(c5ccccc5)c5ccccc5)n4)C(=O)N23)cc1
• InChI: InChI=1S/C63H53N9O6S2/c1-43-67-69-70-71(43)39-21-22-45-41-79-59-55(58(74)72(59)56(45)60(75)77-40-44-35-37-52(76-2)38-36-44)65-57(73)54(68-78-63(49-29-15-6-16-30-49,50-31-17-7-18-32-50)51-33-19-8-20-34-51)53-42-80-61(64-53)66-62(46-23-9-3-10-24-46,47-25-11-4-12-26-47)48-27-13-5-14-28-48/h3-38,42,55,59H,39-41H2,1-2H3,(H,64,66)(H,65,73)/b22-21+,68-54?/t55?,59-/m1/s1
• InChIKey: KLXOFMQJMPMSFE-DIFNSFCWSA-N
• XLogP: 10.22
• TPSA: 175.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1096.31
LogP ≤ 5	10.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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)-3-[(E)-3-(5-methyltetrazol-1-yl)prop-1-enyl]-8-oxo-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 (6R)-3-[(E)-3-(5-methyltetrazol-1-yl)prop-1-enyl]-8-oxo-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 139820090) is (4-methoxyphenyl)methyl (6R)-3-[(E)-3-(5-methyltetrazol-1-yl)prop-1-enyl]-8-oxo-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 (6R)-3-[(E)-3-(5-methyltetrazol-1-yl)prop-1-enyl]-8-oxo-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 (6R)-3-[(E)-3-(5-methyltetrazol-1-yl)prop-1-enyl]-8-oxo-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=C/Cn3nnnc3C)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 (6R)-3-[(E)-3-(5-methyltetrazol-1-yl)prop-1-enyl]-8-oxo-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 KLXOFMQJMPMSFE-DIFNSFCWSA-N. The full InChI is InChI=1S/C63H53N9O6S2/c1-43-67-69-70-71(43)39-21-22-45-41-79-59-55(58(74)72(59)56(45)60(75)77-40-44-35-37-52(76-2)38-36-44)65-57(73)54(68-78-63(49-29-15-6-16-30-49,50-31-17-7-18-32-50)51-33-19-8-20-34-51)53-42-80-61(64-53)66-62(46-23-9-3-10-24-46,47-25-11-4-12-26-47)48-27-13-5-14-28-48/h3-38,42,55,59H,39-41H2,1-2H3,(H,64,66)(H,65,73)/b22-21+,68-54?/t55?,59-/m1/s1.

What are the key properties of (4-methoxyphenyl)methyl (6R)-3-[(E)-3-(5-methyltetrazol-1-yl)prop-1-enyl]-8-oxo-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 (6R)-3-[(E)-3-(5-methyltetrazol-1-yl)prop-1-enyl]-8-oxo-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 1096.31 g/mol, XLogP of 10.22, 20 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl (6R)-3-[(E)-3-(5-methyltetrazol-1-yl)prop-1-enyl]-8-oxo-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 139820090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).