(4-methoxyphenyl)methyl (6R)-7-[[(2E)-2-[(2S)-1-benzhydryloxy-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C56H48ClN5O8S2 — CID 131719186

About (4-methoxyphenyl)methyl (6R)-7-[[(2E)-2-[(2S)-1-benzhydryloxy-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4-methoxyphenyl)methyl (6R)-7-[[(2E)-2-[(2S)-1-benzhydryloxy-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 131719186) has the molecular formula C56H48ClN5O8S2 and a molecular weight of 1018.61 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (6R)-7-[[(2E)-2-[(2S)-1-benzhydryloxy-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl (6R)-7-[[(2E)-2-[(2S)-1-benzhydryloxy-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 131719186
• Molecular Formula: C56H48ClN5O8S2
• Molecular Weight: 1018.61 g/mol
• Exact Mass: 1017.26
• IUPAC Name: (4-methoxyphenyl)methyl (6R)-7-[[(2E)-2-[(2S)-1-benzhydryloxy-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: COc1ccc(COC(=O)C2=C(CCl)CS[C@@H]3C(NC(=O)/C(=N/O[C@@H](C)C(=O)OC(c4ccccc4)c4ccccc4)c4csc(NC(c5ccccc5)(c5ccccc5)c5ccccc5)n4)C(=O)N23)cc1
• InChI: InChI=1S/C56H48ClN5O8S2/c1-36(53(65)69-49(38-18-8-3-9-19-38)39-20-10-4-11-21-39)70-61-46(45-35-72-55(58-45)60-56(41-22-12-5-13-23-41,42-24-14-6-15-25-42)43-26-16-7-17-27-43)50(63)59-47-51(64)62-48(40(32-57)34-71-52(47)62)54(66)68-33-37-28-30-44(67-2)31-29-37/h3-31,35-36,47,49,52H,32-34H2,1-2H3,(H,58,60)(H,59,63)/b61-46+/t36-,47?,52+/m0/s1
• InChIKey: KFMOPHQWGOZBEM-ACCAAUKISA-N
• XLogP: 9.63
• TPSA: 157.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1018.61
LogP ≤ 5	9.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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)-7-[[(2E)-2-[(2S)-1-benzhydryloxy-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (4-methoxyphenyl)methyl (6R)-7-[[(2E)-2-[(2S)-1-benzhydryloxy-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 131719186) is (4-methoxyphenyl)methyl (6R)-7-[[(2E)-2-[(2S)-1-benzhydryloxy-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (4-methoxyphenyl)methyl (6R)-7-[[(2E)-2-[(2S)-1-benzhydryloxy-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (4-methoxyphenyl)methyl (6R)-7-[[(2E)-2-[(2S)-1-benzhydryloxy-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COc1ccc(COC(=O)C2=C(CCl)CS[C@@H]3C(NC(=O)/C(=N/O[C@@H](C)C(=O)OC(c4ccccc4)c4ccccc4)c4csc(NC(c5ccccc5)(c5ccccc5)c5ccccc5)n4)C(=O)N23)cc1.

What is the InChIKey of (4-methoxyphenyl)methyl (6R)-7-[[(2E)-2-[(2S)-1-benzhydryloxy-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is KFMOPHQWGOZBEM-ACCAAUKISA-N. The full InChI is InChI=1S/C56H48ClN5O8S2/c1-36(53(65)69-49(38-18-8-3-9-19-38)39-20-10-4-11-21-39)70-61-46(45-35-72-55(58-45)60-56(41-22-12-5-13-23-41,42-24-14-6-15-25-42)43-26-16-7-17-27-43)50(63)59-47-51(64)62-48(40(32-57)34-71-52(47)62)54(66)68-33-37-28-30-44(67-2)31-29-37/h3-31,35-36,47,49,52H,32-34H2,1-2H3,(H,58,60)(H,59,63)/b61-46+/t36-,47?,52+/m0/s1.

What are the key properties of (4-methoxyphenyl)methyl (6R)-7-[[(2E)-2-[(2S)-1-benzhydryloxy-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(4-methoxyphenyl)methyl (6R)-7-[[(2E)-2-[(2S)-1-benzhydryloxy-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 1018.61 g/mol, XLogP of 9.63, 19 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl (6R)-7-[[(2E)-2-[(2S)-1-benzhydryloxy-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 131719186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).