(4-methoxyphenyl)methyl (6R,7R)-3-[(E)-2-[3-[2-(dimethylamino)-2-oxoethyl]-1,2-oxazol-5-yl]ethenyl]-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C49H45N7O8S2 — CID 10724489

About (4-methoxyphenyl)methyl (6R,7R)-3-[(E)-2-[3-[2-(dimethylamino)-2-oxoethyl]-1,2-oxazol-5-yl]ethenyl]-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4-methoxyphenyl)methyl (6R,7R)-3-[(E)-2-[3-[2-(dimethylamino)-2-oxoethyl]-1,2-oxazol-5-yl]ethenyl]-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 10724489) has the molecular formula C49H45N7O8S2 and a molecular weight of 924.07 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (6R,7R)-3-[(E)-2-[3-[2-(dimethylamino)-2-oxoethyl]-1,2-oxazol-5-yl]ethenyl]-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl (6R,7R)-3-[(E)-2-[3-[2-(dimethylamino)-2-oxoethyl]-1,2-oxazol-5-yl]ethenyl]-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 10724489
• Molecular Formula: C49H45N7O8S2
• Molecular Weight: 924.07 g/mol
• Exact Mass: 923.28
• IUPAC Name: (4-methoxyphenyl)methyl (6R,7R)-3-[(E)-2-[3-[2-(dimethylamino)-2-oxoethyl]-1,2-oxazol-5-yl]ethenyl]-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCc3ccc(OC)cc3)=C(/C=C/c3cc(CC(=O)N(C)C)no3)CS[C@H]12)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
• InChI: InChI=1S/C49H45N7O8S2/c1-55(2)40(57)27-36-26-38(64-53-36)25-22-32-29-65-46-42(45(59)56(46)43(32)47(60)63-28-31-20-23-37(61-3)24-21-31)51-44(58)41(54-62-4)39-30-66-48(50-39)52-49(33-14-8-5-9-15-33,34-16-10-6-11-17-34)35-18-12-7-13-19-35/h5-26,30,42,46H,27-29H2,1-4H3,(H,50,52)(H,51,58)/b25-22+,54-41-/t42-,46-/m1/s1
• InChIKey: SLQHRDRWKVRMMR-XUYTVZKGSA-N
• XLogP: 6.64
• TPSA: 177.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	924.07
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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,7R)-3-[(E)-2-[3-[2-(dimethylamino)-2-oxoethyl]-1,2-oxazol-5-yl]ethenyl]-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (4-methoxyphenyl)methyl (6R,7R)-3-[(E)-2-[3-[2-(dimethylamino)-2-oxoethyl]-1,2-oxazol-5-yl]ethenyl]-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 10724489) is (4-methoxyphenyl)methyl (6R,7R)-3-[(E)-2-[3-[2-(dimethylamino)-2-oxoethyl]-1,2-oxazol-5-yl]ethenyl]-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (4-methoxyphenyl)methyl (6R,7R)-3-[(E)-2-[3-[2-(dimethylamino)-2-oxoethyl]-1,2-oxazol-5-yl]ethenyl]-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (4-methoxyphenyl)methyl (6R,7R)-3-[(E)-2-[3-[2-(dimethylamino)-2-oxoethyl]-1,2-oxazol-5-yl]ethenyl]-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCc3ccc(OC)cc3)=C(/C=C/c3cc(CC(=O)N(C)C)no3)CS[C@H]12)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1.

What is the InChIKey of (4-methoxyphenyl)methyl (6R,7R)-3-[(E)-2-[3-[2-(dimethylamino)-2-oxoethyl]-1,2-oxazol-5-yl]ethenyl]-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is SLQHRDRWKVRMMR-XUYTVZKGSA-N. The full InChI is InChI=1S/C49H45N7O8S2/c1-55(2)40(57)27-36-26-38(64-53-36)25-22-32-29-65-46-42(45(59)56(46)43(32)47(60)63-28-31-20-23-37(61-3)24-21-31)51-44(58)41(54-62-4)39-30-66-48(50-39)52-49(33-14-8-5-9-15-33,34-16-10-6-11-17-34)35-18-12-7-13-19-35/h5-26,30,42,46H,27-29H2,1-4H3,(H,50,52)(H,51,58)/b25-22+,54-41-/t42-,46-/m1/s1.

What are the key properties of (4-methoxyphenyl)methyl (6R,7R)-3-[(E)-2-[3-[2-(dimethylamino)-2-oxoethyl]-1,2-oxazol-5-yl]ethenyl]-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(4-methoxyphenyl)methyl (6R,7R)-3-[(E)-2-[3-[2-(dimethylamino)-2-oxoethyl]-1,2-oxazol-5-yl]ethenyl]-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 924.07 g/mol, XLogP of 6.64, 17 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl (6R,7R)-3-[(E)-2-[3-[2-(dimethylamino)-2-oxoethyl]-1,2-oxazol-5-yl]ethenyl]-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 10724489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).