benzhydryl (6R,7R)-7-[[2-[4-[[3-benzhydryloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropoxy]carbonylsulfamoylamino]phenyl]acetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C52H52N6O14S2 — CID 88716991

About benzhydryl (6R,7R)-7-[[2-[4-[[3-benzhydryloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropoxy]carbonylsulfamoylamino]phenyl]acetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R,7R)-7-[[2-[4-[[3-benzhydryloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropoxy]carbonylsulfamoylamino]phenyl]acetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88716991) has the molecular formula C52H52N6O14S2 and a molecular weight of 1049.15 g/mol. Its IUPAC name is benzhydryl (6R,7R)-7-[[2-[4-[[3-benzhydryloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropoxy]carbonylsulfamoylamino]phenyl]acetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R,7R)-7-[[2-[4-[[3-benzhydryloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropoxy]carbonylsulfamoylamino]phenyl]acetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88716991
• Molecular Formula: C52H52N6O14S2
• Molecular Weight: 1049.15 g/mol
• Exact Mass: 1048.30
• IUPAC Name: benzhydryl (6R,7R)-7-[[2-[4-[[3-benzhydryloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropoxy]carbonylsulfamoylamino]phenyl]acetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(C)(C)OC(=O)NC(COC(=O)NS(=O)(=O)Nc1ccc(CC(=O)N[C@@H]2C(=O)N3C(C(=O)OC(c4ccccc4)c4ccccc4)=C(COC(N)=O)CS[C@H]23)cc1)C(=O)OC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C52H52N6O14S2/c1-52(2,3)72-50(64)54-39(47(61)70-43(33-16-8-4-9-17-33)34-18-10-5-11-19-34)30-69-51(65)57-74(66,67)56-38-26-24-32(25-27-38)28-40(59)55-41-45(60)58-42(37(29-68-49(53)63)31-73-46(41)58)48(62)71-44(35-20-12-6-13-21-35)36-22-14-7-15-23-36/h4-27,39,41,43-44,46,56H,28-31H2,1-3H3,(H2,53,63)(H,54,64)(H,55,59)(H,57,65)/t39?,41-,46-/m1/s1
• InChIKey: YFVWRJFOOBEDPG-CSYFEIJUSA-N
• XLogP: 5.92
• TPSA: 277.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1049.15
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R,7R)-7-[[2-[4-[[3-benzhydryloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropoxy]carbonylsulfamoylamino]phenyl]acetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6R,7R)-7-[[2-[4-[[3-benzhydryloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropoxy]carbonylsulfamoylamino]phenyl]acetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88716991) is benzhydryl (6R,7R)-7-[[2-[4-[[3-benzhydryloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropoxy]carbonylsulfamoylamino]phenyl]acetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6R,7R)-7-[[2-[4-[[3-benzhydryloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropoxy]carbonylsulfamoylamino]phenyl]acetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6R,7R)-7-[[2-[4-[[3-benzhydryloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropoxy]carbonylsulfamoylamino]phenyl]acetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(C)(C)OC(=O)NC(COC(=O)NS(=O)(=O)Nc1ccc(CC(=O)N[C@@H]2C(=O)N3C(C(=O)OC(c4ccccc4)c4ccccc4)=C(COC(N)=O)CS[C@H]23)cc1)C(=O)OC(c1ccccc1)c1ccccc1.

What is the InChIKey of benzhydryl (6R,7R)-7-[[2-[4-[[3-benzhydryloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropoxy]carbonylsulfamoylamino]phenyl]acetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is YFVWRJFOOBEDPG-CSYFEIJUSA-N. The full InChI is InChI=1S/C52H52N6O14S2/c1-52(2,3)72-50(64)54-39(47(61)70-43(33-16-8-4-9-17-33)34-18-10-5-11-19-34)30-69-51(65)57-74(66,67)56-38-26-24-32(25-27-38)28-40(59)55-41-45(60)58-42(37(29-68-49(53)63)31-73-46(41)58)48(62)71-44(35-20-12-6-13-21-35)36-22-14-7-15-23-36/h4-27,39,41,43-44,46,56H,28-31H2,1-3H3,(H2,53,63)(H,54,64)(H,55,59)(H,57,65)/t39?,41-,46-/m1/s1.

What are the key properties of benzhydryl (6R,7R)-7-[[2-[4-[[3-benzhydryloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropoxy]carbonylsulfamoylamino]phenyl]acetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6R,7R)-7-[[2-[4-[[3-benzhydryloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropoxy]carbonylsulfamoylamino]phenyl]acetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 1049.15 g/mol, XLogP of 5.92, 19 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R,7R)-7-[[2-[4-[[3-benzhydryloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropoxy]carbonylsulfamoylamino]phenyl]acetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88716991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).