(4-methoxyphenyl)methyl (6R,7R)-3-[(E)-2-(3-carbamoyl-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

C46H39N7O8S2 — CID 10677129

About (4-methoxyphenyl)methyl (6R,7R)-3-[(E)-2-(3-carbamoyl-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-carbamoyl-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 10677129) has the molecular formula C46H39N7O8S2 and a molecular weight of 881.99 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (6R,7R)-3-[(E)-2-(3-carbamoyl-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-carbamoyl-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: 10677129
• Molecular Formula: C46H39N7O8S2
• Molecular Weight: 881.99 g/mol
• Exact Mass: 881.23
• IUPAC Name: (4-methoxyphenyl)methyl (6R,7R)-3-[(E)-2-(3-carbamoyl-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(C(N)=O)no3)CS[C@H]12)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
• InChI: InChI=1S/C46H39N7O8S2/c1-58-33-21-18-28(19-22-33)25-60-44(57)39-29(20-23-34-24-35(40(47)54)51-61-34)26-62-43-38(42(56)53(39)43)49-41(55)37(52-59-2)36-27-63-45(48-36)50-46(30-12-6-3-7-13-30,31-14-8-4-9-15-31)32-16-10-5-11-17-32/h3-24,27,38,43H,25-26H2,1-2H3,(H2,47,54)(H,48,50)(H,49,55)/b23-20+,52-37-/t38-,43-/m1/s1
• InChIKey: QXLRFADVAREOJG-FWLXVXACSA-N
• XLogP: 6.10
• TPSA: 200.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	881.99
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	3
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-carbamoyl-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-carbamoyl-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 10677129) is (4-methoxyphenyl)methyl (6R,7R)-3-[(E)-2-(3-carbamoyl-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-carbamoyl-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-carbamoyl-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(C(N)=O)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-carbamoyl-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 QXLRFADVAREOJG-FWLXVXACSA-N. The full InChI is InChI=1S/C46H39N7O8S2/c1-58-33-21-18-28(19-22-33)25-60-44(57)39-29(20-23-34-24-35(40(47)54)51-61-34)26-62-43-38(42(56)53(39)43)49-41(55)37(52-59-2)36-27-63-45(48-36)50-46(30-12-6-3-7-13-30,31-14-8-4-9-15-31)32-16-10-5-11-17-32/h3-24,27,38,43H,25-26H2,1-2H3,(H2,47,54)(H,48,50)(H,49,55)/b23-20+,52-37-/t38-,43-/m1/s1.

What are the key properties of (4-methoxyphenyl)methyl (6R,7R)-3-[(E)-2-(3-carbamoyl-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-carbamoyl-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 881.99 g/mol, XLogP of 6.10, 16 rotatable bonds, 3 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-carbamoyl-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 10677129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).