(4-methoxyphenyl)methyl (6S)-3-(3-carbamoyloxyprop-1-enyl)-7-[[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

C44H40N6O8S2 — CID 54038997

About (4-methoxyphenyl)methyl (6S)-3-(3-carbamoyloxyprop-1-enyl)-7-[[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 (6S)-3-(3-carbamoyloxyprop-1-enyl)-7-[[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 54038997) has the molecular formula C44H40N6O8S2 and a molecular weight of 844.97 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (6S)-3-(3-carbamoyloxyprop-1-enyl)-7-[[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 (6S)-3-(3-carbamoyloxyprop-1-enyl)-7-[[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: 54038997
• Molecular Formula: C44H40N6O8S2
• Molecular Weight: 844.97 g/mol
• Exact Mass: 844.23
• IUPAC Name: (4-methoxyphenyl)methyl (6S)-3-(3-carbamoyloxyprop-1-enyl)-7-[[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: CON=C(C(=O)NC1C(=O)N2C(C(=O)OCc3ccc(OC)cc3)=C(C=CCOC(N)=O)CS[C@@H]12)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
• InChI: InChI=1S/C44H40N6O8S2/c1-55-33-22-20-28(21-23-33)25-58-41(53)37-29(13-12-24-57-42(45)54)26-59-40-36(39(52)50(37)40)47-38(51)35(49-56-2)34-27-60-43(46-34)48-44(30-14-6-3-7-15-30,31-16-8-4-9-17-31)32-18-10-5-11-19-32/h3-23,27,36,40H,24-26H2,1-2H3,(H2,45,54)(H,46,48)(H,47,51)/t36?,40-/m0/s1
• InChIKey: LKZPGTKPIPSUMV-XGVPZFSMSA-N
• XLogP: 5.96
• TPSA: 183.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	844.97
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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 (6S)-3-(3-carbamoyloxyprop-1-enyl)-7-[[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 (6S)-3-(3-carbamoyloxyprop-1-enyl)-7-[[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 54038997) is (4-methoxyphenyl)methyl (6S)-3-(3-carbamoyloxyprop-1-enyl)-7-[[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 (6S)-3-(3-carbamoyloxyprop-1-enyl)-7-[[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 (6S)-3-(3-carbamoyloxyprop-1-enyl)-7-[[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 CON=C(C(=O)NC1C(=O)N2C(C(=O)OCc3ccc(OC)cc3)=C(C=CCOC(N)=O)CS[C@@H]12)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1.

What is the InChIKey of (4-methoxyphenyl)methyl (6S)-3-(3-carbamoyloxyprop-1-enyl)-7-[[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 LKZPGTKPIPSUMV-XGVPZFSMSA-N. The full InChI is InChI=1S/C44H40N6O8S2/c1-55-33-22-20-28(21-23-33)25-58-41(53)37-29(13-12-24-57-42(45)54)26-59-40-36(39(52)50(37)40)47-38(51)35(49-56-2)34-27-60-43(46-34)48-44(30-14-6-3-7-15-30,31-16-8-4-9-17-31)32-18-10-5-11-19-32/h3-23,27,36,40H,24-26H2,1-2H3,(H2,45,54)(H,46,48)(H,47,51)/t36?,40-/m0/s1.

What are the key properties of (4-methoxyphenyl)methyl (6S)-3-(3-carbamoyloxyprop-1-enyl)-7-[[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 (6S)-3-(3-carbamoyloxyprop-1-enyl)-7-[[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 844.97 g/mol, XLogP of 5.96, 16 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl (6S)-3-(3-carbamoyloxyprop-1-enyl)-7-[[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 54038997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).