1,1,2-trichloroethyl (6R,7R)-7-[[6-benzhydryloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoyl]amino]-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

C33H38Cl3N3O9S — CID 70576221

About 1,1,2-trichloroethyl (6R,7R)-7-[[6-benzhydryloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoyl]amino]-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

1,1,2-trichloroethyl (6R,7R)-7-[[6-benzhydryloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoyl]amino]-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate (PubChem CID 70576221) has the molecular formula C33H38Cl3N3O9S and a molecular weight of 759.11 g/mol. Its IUPAC name is 1,1,2-trichloroethyl (6R,7R)-7-[[6-benzhydryloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoyl]amino]-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate.

Molecular Properties

• Compound Name: 1,1,2-trichloroethyl (6R,7R)-7-[[6-benzhydryloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoyl]amino]-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
• PubChem CID: 70576221
• Molecular Formula: C33H38Cl3N3O9S
• Molecular Weight: 759.11 g/mol
• Exact Mass: 757.14
• IUPAC Name: 1,1,2-trichloroethyl (6R,7R)-7-[[6-benzhydryloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoyl]amino]-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
• SMILES: CC(C)(C)OC(=O)NC(CCCC(=O)N[C@@H]1C(=O)N2C(C(=O)OC(Cl)(Cl)CCl)C(O)CS[C@H]12)C(=O)OC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C33H38Cl3N3O9S/c1-32(2,3)48-31(45)37-21(29(43)46-26(19-11-6-4-7-12-19)20-13-8-5-9-14-20)15-10-16-23(41)38-24-27(42)39-25(22(40)17-49-28(24)39)30(44)47-33(35,36)18-34/h4-9,11-14,21-22,24-26,28,40H,10,15-18H2,1-3H3,(H,37,45)(H,38,41)/t21?,22?,24-,25?,28-/m1/s1
• InChIKey: GWWUMUARSQBXIH-OHMPYHRSSA-N
• XLogP: 4.43
• TPSA: 160.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	759.11
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1,2-trichloroethyl (6R,7R)-7-[[6-benzhydryloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoyl]amino]-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?

The IUPAC name of 1,1,2-trichloroethyl (6R,7R)-7-[[6-benzhydryloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoyl]amino]-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate (CID 70576221) is 1,1,2-trichloroethyl (6R,7R)-7-[[6-benzhydryloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoyl]amino]-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate.

What is the SMILES notation for 1,1,2-trichloroethyl (6R,7R)-7-[[6-benzhydryloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoyl]amino]-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?

The canonical SMILES for 1,1,2-trichloroethyl (6R,7R)-7-[[6-benzhydryloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoyl]amino]-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate is CC(C)(C)OC(=O)NC(CCCC(=O)N[C@@H]1C(=O)N2C(C(=O)OC(Cl)(Cl)CCl)C(O)CS[C@H]12)C(=O)OC(c1ccccc1)c1ccccc1.

What is the InChIKey of 1,1,2-trichloroethyl (6R,7R)-7-[[6-benzhydryloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoyl]amino]-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?

The InChIKey is GWWUMUARSQBXIH-OHMPYHRSSA-N. The full InChI is InChI=1S/C33H38Cl3N3O9S/c1-32(2,3)48-31(45)37-21(29(43)46-26(19-11-6-4-7-12-19)20-13-8-5-9-14-20)15-10-16-23(41)38-24-27(42)39-25(22(40)17-49-28(24)39)30(44)47-33(35,36)18-34/h4-9,11-14,21-22,24-26,28,40H,10,15-18H2,1-3H3,(H,37,45)(H,38,41)/t21?,22?,24-,25?,28-/m1/s1.

What are the key properties of 1,1,2-trichloroethyl (6R,7R)-7-[[6-benzhydryloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoyl]amino]-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?

1,1,2-trichloroethyl (6R,7R)-7-[[6-benzhydryloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoyl]amino]-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate has a molecular weight of 759.11 g/mol, XLogP of 4.43, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,2-trichloroethyl (6R,7R)-7-[[6-benzhydryloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoyl]amino]-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate is sourced from PubChem (CID 70576221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).