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

C50H43N7O7S2 — CID 10677242

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

(4-methoxyphenyl)methyl (6R,7R)-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-[(E)-2-(3-pyridin-4-yl-4,5-dihydro-1,2-oxazol-5-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 10677242) has the molecular formula C50H43N7O7S2 and a molecular weight of 918.07 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (6R,7R)-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-[(E)-2-(3-pyridin-4-yl-4,5-dihydro-1,2-oxazol-5-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl (6R,7R)-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-[(E)-2-(3-pyridin-4-yl-4,5-dihydro-1,2-oxazol-5-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 10677242
• Molecular Formula: C50H43N7O7S2
• Molecular Weight: 918.07 g/mol
• Exact Mass: 917.27
• IUPAC Name: (4-methoxyphenyl)methyl (6R,7R)-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-[(E)-2-(3-pyridin-4-yl-4,5-dihydro-1,2-oxazol-5-yl)ethenyl]-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(c4ccncc4)=NO3)CS[C@H]12)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
• InChI: InChI=1S/C50H43N7O7S2/c1-61-38-21-18-32(19-22-38)29-63-48(60)44-34(20-23-39-28-40(55-64-39)33-24-26-51-27-25-33)30-65-47-43(46(59)57(44)47)53-45(58)42(56-62-2)41-31-66-49(52-41)54-50(35-12-6-3-7-13-35,36-14-8-4-9-15-36)37-16-10-5-11-17-37/h3-27,31,39,43,47H,28-30H2,1-2H3,(H,52,54)(H,53,58)/b23-20+,56-42-/t39?,43-,47-/m1/s1
• InChIKey: FVRCERMPCQEDNS-YZSBYCOISA-N
• XLogP: 7.45
• TPSA: 165.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	918.07
LogP ≤ 5	7.45
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)-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-[(E)-2-(3-pyridin-4-yl-4,5-dihydro-1,2-oxazol-5-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (4-methoxyphenyl)methyl (6R,7R)-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-[(E)-2-(3-pyridin-4-yl-4,5-dihydro-1,2-oxazol-5-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 10677242) is (4-methoxyphenyl)methyl (6R,7R)-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-[(E)-2-(3-pyridin-4-yl-4,5-dihydro-1,2-oxazol-5-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

The canonical SMILES for (4-methoxyphenyl)methyl (6R,7R)-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-[(E)-2-(3-pyridin-4-yl-4,5-dihydro-1,2-oxazol-5-yl)ethenyl]-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(c4ccncc4)=NO3)CS[C@H]12)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1.

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

The InChIKey is FVRCERMPCQEDNS-YZSBYCOISA-N. The full InChI is InChI=1S/C50H43N7O7S2/c1-61-38-21-18-32(19-22-38)29-63-48(60)44-34(20-23-39-28-40(55-64-39)33-24-26-51-27-25-33)30-65-47-43(46(59)57(44)47)53-45(58)42(56-62-2)41-31-66-49(52-41)54-50(35-12-6-3-7-13-35,36-14-8-4-9-15-36)37-16-10-5-11-17-37/h3-27,31,39,43,47H,28-30H2,1-2H3,(H,52,54)(H,53,58)/b23-20+,56-42-/t39?,43-,47-/m1/s1.

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

(4-methoxyphenyl)methyl (6R,7R)-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-[(E)-2-(3-pyridin-4-yl-4,5-dihydro-1,2-oxazol-5-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 918.07 g/mol, XLogP of 7.45, 16 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)-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-[(E)-2-(3-pyridin-4-yl-4,5-dihydro-1,2-oxazol-5-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 10677242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).