[2-acetyloxy-4-[[(6R,7R)-2-benzhydryloxycarbonyloxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methoxycarbonylamino]phenyl] acetate

C37H37N3O12S — CID 70423105

About [2-acetyloxy-4-[[(6R,7R)-2-benzhydryloxycarbonyloxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methoxycarbonylamino]phenyl] acetate

[2-acetyloxy-4-[[(6R,7R)-2-benzhydryloxycarbonyloxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methoxycarbonylamino]phenyl] acetate (PubChem CID 70423105) has the molecular formula C37H37N3O12S and a molecular weight of 747.78 g/mol. Its IUPAC name is [2-acetyloxy-4-[[(6R,7R)-2-benzhydryloxycarbonyloxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methoxycarbonylamino]phenyl] acetate.

Molecular Properties

• Compound Name: [2-acetyloxy-4-[[(6R,7R)-2-benzhydryloxycarbonyloxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methoxycarbonylamino]phenyl] acetate
• PubChem CID: 70423105
• Molecular Formula: C37H37N3O12S
• Molecular Weight: 747.78 g/mol
• Exact Mass: 747.21
• IUPAC Name: [2-acetyloxy-4-[[(6R,7R)-2-benzhydryloxycarbonyloxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methoxycarbonylamino]phenyl] acetate
• SMILES: CC(=O)Oc1ccc(NC(=O)OCC2=C(OC(=O)OC(c3ccccc3)c3ccccc3)N3C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H]3SC2)cc1OC(C)=O
• InChI: InChI=1S/C37H37N3O12S/c1-21(41)48-27-17-16-26(18-28(27)49-22(2)42)38-34(44)47-19-25-20-53-33-29(39-35(45)52-37(3,4)5)31(43)40(33)32(25)51-36(46)50-30(23-12-8-6-9-13-23)24-14-10-7-11-15-24/h6-18,29-30,33H,19-20H2,1-5H3,(H,38,44)(H,39,45)/t29-,33-/m1/s1
• InChIKey: BZYLKSWRJQZPHP-CYTLCNBWSA-N
• XLogP: 6.05
• TPSA: 185.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	747.78
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-4-[[(6R,7R)-2-benzhydryloxycarbonyloxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methoxycarbonylamino]phenyl] acetate?

The IUPAC name of [2-acetyloxy-4-[[(6R,7R)-2-benzhydryloxycarbonyloxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methoxycarbonylamino]phenyl] acetate (CID 70423105) is [2-acetyloxy-4-[[(6R,7R)-2-benzhydryloxycarbonyloxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methoxycarbonylamino]phenyl] acetate.

What is the SMILES notation for [2-acetyloxy-4-[[(6R,7R)-2-benzhydryloxycarbonyloxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methoxycarbonylamino]phenyl] acetate?

The canonical SMILES for [2-acetyloxy-4-[[(6R,7R)-2-benzhydryloxycarbonyloxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methoxycarbonylamino]phenyl] acetate is CC(=O)Oc1ccc(NC(=O)OCC2=C(OC(=O)OC(c3ccccc3)c3ccccc3)N3C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H]3SC2)cc1OC(C)=O.

What is the InChIKey of [2-acetyloxy-4-[[(6R,7R)-2-benzhydryloxycarbonyloxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methoxycarbonylamino]phenyl] acetate?

The InChIKey is BZYLKSWRJQZPHP-CYTLCNBWSA-N. The full InChI is InChI=1S/C37H37N3O12S/c1-21(41)48-27-17-16-26(18-28(27)49-22(2)42)38-34(44)47-19-25-20-53-33-29(39-35(45)52-37(3,4)5)31(43)40(33)32(25)51-36(46)50-30(23-12-8-6-9-13-23)24-14-10-7-11-15-24/h6-18,29-30,33H,19-20H2,1-5H3,(H,38,44)(H,39,45)/t29-,33-/m1/s1.

What are the key properties of [2-acetyloxy-4-[[(6R,7R)-2-benzhydryloxycarbonyloxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methoxycarbonylamino]phenyl] acetate?

[2-acetyloxy-4-[[(6R,7R)-2-benzhydryloxycarbonyloxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methoxycarbonylamino]phenyl] acetate has a molecular weight of 747.78 g/mol, XLogP of 6.05, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-acetyloxy-4-[[(6R,7R)-2-benzhydryloxycarbonyloxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methoxycarbonylamino]phenyl] acetate is sourced from PubChem (CID 70423105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).