(4-methoxyphenyl)methyl (6R)-3-(azidomethylsulfonylmethyl)-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C46H44N8O10S3 — CID 139720420

About (4-methoxyphenyl)methyl (6R)-3-(azidomethylsulfonylmethyl)-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4-methoxyphenyl)methyl (6R)-3-(azidomethylsulfonylmethyl)-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 139720420) has the molecular formula C46H44N8O10S3 and a molecular weight of 965.10 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (6R)-3-(azidomethylsulfonylmethyl)-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl (6R)-3-(azidomethylsulfonylmethyl)-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 139720420
• Molecular Formula: C46H44N8O10S3
• Molecular Weight: 965.10 g/mol
• Exact Mass: 964.23
• IUPAC Name: (4-methoxyphenyl)methyl (6R)-3-(azidomethylsulfonylmethyl)-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: COc1ccc(COC(=O)C2=C(CS(=O)(=O)CN=[N+]=[N-])CS[C@@H]3C(NC(=O)/C(=N\OC(c4ccccc4)(c4ccccc4)c4ccccc4)c4csc(NC(=O)OC(C)(C)C)n4)C(=O)N23)cc1
• InChI: InChI=1S/C46H44N8O10S3/c1-45(2,3)63-44(58)51-43-49-35(26-66-43)36(52-64-46(31-14-8-5-9-15-31,32-16-10-6-11-17-32)33-18-12-7-13-19-33)39(55)50-37-40(56)54-38(42(57)62-24-29-20-22-34(61-4)23-21-29)30(25-65-41(37)54)27-67(59,60)28-48-53-47/h5-23,26,37,41H,24-25,27-28H2,1-4H3,(H,50,55)(H,49,51,58)/b52-36-/t37?,41-/m1/s1
• InChIKey: DXCYJQPNSZJQLE-OZYCKTBCSA-N
• XLogP: 7.29
• TPSA: 240.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	965.10
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (6R)-3-(azidomethylsulfonylmethyl)-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (4-methoxyphenyl)methyl (6R)-3-(azidomethylsulfonylmethyl)-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 139720420) is (4-methoxyphenyl)methyl (6R)-3-(azidomethylsulfonylmethyl)-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]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)-3-(azidomethylsulfonylmethyl)-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (4-methoxyphenyl)methyl (6R)-3-(azidomethylsulfonylmethyl)-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COc1ccc(COC(=O)C2=C(CS(=O)(=O)CN=[N+]=[N-])CS[C@@H]3C(NC(=O)/C(=N\OC(c4ccccc4)(c4ccccc4)c4ccccc4)c4csc(NC(=O)OC(C)(C)C)n4)C(=O)N23)cc1.

What is the InChIKey of (4-methoxyphenyl)methyl (6R)-3-(azidomethylsulfonylmethyl)-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is DXCYJQPNSZJQLE-OZYCKTBCSA-N. The full InChI is InChI=1S/C46H44N8O10S3/c1-45(2,3)63-44(58)51-43-49-35(26-66-43)36(52-64-46(31-14-8-5-9-15-31,32-16-10-6-11-17-32)33-18-12-7-13-19-33)39(55)50-37-40(56)54-38(42(57)62-24-29-20-22-34(61-4)23-21-29)30(25-65-41(37)54)27-67(59,60)28-48-53-47/h5-23,26,37,41H,24-25,27-28H2,1-4H3,(H,50,55)(H,49,51,58)/b52-36-/t37?,41-/m1/s1.

What are the key properties of (4-methoxyphenyl)methyl (6R)-3-(azidomethylsulfonylmethyl)-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(4-methoxyphenyl)methyl (6R)-3-(azidomethylsulfonylmethyl)-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 965.10 g/mol, XLogP of 7.29, 17 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl (6R)-3-(azidomethylsulfonylmethyl)-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 139720420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).