benzhydryl (6R,7R)-3-[4-(chloromethyl)phenyl]-7-[[(2Z)-2-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-1,3-thiazol-4-yl]-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C45H50ClN5O9S2 — CID 155179393

About benzhydryl (6R,7R)-3-[4-(chloromethyl)phenyl]-7-[[(2Z)-2-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-1,3-thiazol-4-yl]-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R,7R)-3-[4-(chloromethyl)phenyl]-7-[[(2Z)-2-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-1,3-thiazol-4-yl]-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 155179393) has the molecular formula C45H50ClN5O9S2 and a molecular weight of 904.51 g/mol. Its IUPAC name is benzhydryl (6R,7R)-3-[4-(chloromethyl)phenyl]-7-[[(2Z)-2-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-1,3-thiazol-4-yl]-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R,7R)-3-[4-(chloromethyl)phenyl]-7-[[(2Z)-2-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-1,3-thiazol-4-yl]-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 155179393
• Molecular Formula: C45H50ClN5O9S2
• Molecular Weight: 904.51 g/mol
• Exact Mass: 903.27
• IUPAC Name: benzhydryl (6R,7R)-3-[4-(chloromethyl)phenyl]-7-[[(2Z)-2-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-1,3-thiazol-4-yl]-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(C)(C)OC(=O)C(C)(C)O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(c3ccc(CCl)cc3)CS[C@H]12)c1csc(NC(O)OC(C)(C)C)n1
• InChI: InChI=1S/C45H50ClN5O9S2/c1-43(2,3)58-40(55)45(7,8)60-50-32(31-25-62-41(47-31)49-42(56)59-44(4,5)6)36(52)48-33-37(53)51-34(30(24-61-38(33)51)27-21-19-26(23-46)20-22-27)39(54)57-35(28-15-11-9-12-16-28)29-17-13-10-14-18-29/h9-22,25,33,35,38,42,56H,23-24H2,1-8H3,(H,47,49)(H,48,52)/b50-32-/t33-,38-,42?/m1/s1
• InChIKey: TWQNMSLNCDGGPM-PVAALUAFSA-N
• XLogP: 7.37
• TPSA: 177.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	904.51
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 benzhydryl (6R,7R)-3-[4-(chloromethyl)phenyl]-7-[[(2Z)-2-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-1,3-thiazol-4-yl]-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6R,7R)-3-[4-(chloromethyl)phenyl]-7-[[(2Z)-2-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-1,3-thiazol-4-yl]-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 155179393) is benzhydryl (6R,7R)-3-[4-(chloromethyl)phenyl]-7-[[(2Z)-2-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-1,3-thiazol-4-yl]-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6R,7R)-3-[4-(chloromethyl)phenyl]-7-[[(2Z)-2-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-1,3-thiazol-4-yl]-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6R,7R)-3-[4-(chloromethyl)phenyl]-7-[[(2Z)-2-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-1,3-thiazol-4-yl]-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(C)(C)OC(=O)C(C)(C)O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(c3ccc(CCl)cc3)CS[C@H]12)c1csc(NC(O)OC(C)(C)C)n1.

What is the InChIKey of benzhydryl (6R,7R)-3-[4-(chloromethyl)phenyl]-7-[[(2Z)-2-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-1,3-thiazol-4-yl]-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is TWQNMSLNCDGGPM-PVAALUAFSA-N. The full InChI is InChI=1S/C45H50ClN5O9S2/c1-43(2,3)58-40(55)45(7,8)60-50-32(31-25-62-41(47-31)49-42(56)59-44(4,5)6)36(52)48-33-37(53)51-34(30(24-61-38(33)51)27-21-19-26(23-46)20-22-27)39(54)57-35(28-15-11-9-12-16-28)29-17-13-10-14-18-29/h9-22,25,33,35,38,42,56H,23-24H2,1-8H3,(H,47,49)(H,48,52)/b50-32-/t33-,38-,42?/m1/s1.

What are the key properties of benzhydryl (6R,7R)-3-[4-(chloromethyl)phenyl]-7-[[(2Z)-2-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-1,3-thiazol-4-yl]-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6R,7R)-3-[4-(chloromethyl)phenyl]-7-[[(2Z)-2-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-1,3-thiazol-4-yl]-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 904.51 g/mol, XLogP of 7.37, 15 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R,7R)-3-[4-(chloromethyl)phenyl]-7-[[(2Z)-2-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-1,3-thiazol-4-yl]-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 155179393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).