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

C60H61N7O15S — CID 88720704

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

benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-[[(2R)-2-[4-[[3-benzhydryloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropoxy]carbonylamino]phenyl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88720704) has the molecular formula C60H61N7O15S and a molecular weight of 1152.25 g/mol. Its IUPAC name is benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-[[(2R)-2-[4-[[3-benzhydryloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropoxy]carbonylamino]phenyl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-[[(2R)-2-[4-[[3-benzhydryloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropoxy]carbonylamino]phenyl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88720704
• Molecular Formula: C60H61N7O15S
• Molecular Weight: 1152.25 g/mol
• Exact Mass: 1151.39
• IUPAC Name: benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-[[(2R)-2-[4-[[3-benzhydryloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropoxy]carbonylamino]phenyl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)OC(c4ccccc4)c4ccccc4)=C(COC(C)=O)CS[C@H]23)c2ccc(NC(=O)OCC(NC(=O)OC(C)(C)C)C(=O)OC(c3ccccc3)c3ccccc3)cc2)C(=O)C1=O
• InChI: InChI=1S/C60H61N7O15S/c1-6-65-31-32-66(53(72)52(65)71)57(75)64-45(50(69)63-46-51(70)67-47(42(33-78-36(2)68)35-83-54(46)67)56(74)81-49(40-23-15-9-16-24-40)41-25-17-10-18-26-41)37-27-29-43(30-28-37)61-58(76)79-34-44(62-59(77)82-60(3,4)5)55(73)80-48(38-19-11-7-12-20-38)39-21-13-8-14-22-39/h7-30,44-46,48-49,54H,6,31-35H2,1-5H3,(H,61,76)(H,62,77)(H,63,69)(H,64,75)/t44?,45-,46-,54-/m1/s1
• InChIKey: RNMQSCCKNKKJHG-PSCHGDGESA-N
• XLogP: 6.45
• TPSA: 274.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1152.25
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-[[(2R)-2-[4-[[3-benzhydryloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropoxy]carbonylamino]phenyl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88720704) is benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-[[(2R)-2-[4-[[3-benzhydryloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropoxy]carbonylamino]phenyl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]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-(acetyloxymethyl)-7-[[(2R)-2-[4-[[3-benzhydryloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropoxy]carbonylamino]phenyl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-[[(2R)-2-[4-[[3-benzhydryloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropoxy]carbonylamino]phenyl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)OC(c4ccccc4)c4ccccc4)=C(COC(C)=O)CS[C@H]23)c2ccc(NC(=O)OCC(NC(=O)OC(C)(C)C)C(=O)OC(c3ccccc3)c3ccccc3)cc2)C(=O)C1=O.

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

The InChIKey is RNMQSCCKNKKJHG-PSCHGDGESA-N. The full InChI is InChI=1S/C60H61N7O15S/c1-6-65-31-32-66(53(72)52(65)71)57(75)64-45(50(69)63-46-51(70)67-47(42(33-78-36(2)68)35-83-54(46)67)56(74)81-49(40-23-15-9-16-24-40)41-25-17-10-18-26-41)37-27-29-43(30-28-37)61-58(76)79-34-44(62-59(77)82-60(3,4)5)55(73)80-48(38-19-11-7-12-20-38)39-21-13-8-14-22-39/h7-30,44-46,48-49,54H,6,31-35H2,1-5H3,(H,61,76)(H,62,77)(H,63,69)(H,64,75)/t44?,45-,46-,54-/m1/s1.

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

benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-[[(2R)-2-[4-[[3-benzhydryloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropoxy]carbonylamino]phenyl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 1152.25 g/mol, XLogP of 6.45, 19 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-[[(2R)-2-[4-[[3-benzhydryloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropoxy]carbonylamino]phenyl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88720704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).