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

C43H46N6O11S — CID 56632333

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

benzhydryl (6S,7R)-3-(acetyloxymethyl)-7-[[(2S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 56632333) has the molecular formula C43H46N6O11S and a molecular weight of 854.94 g/mol. Its IUPAC name is benzhydryl (6S,7R)-3-(acetyloxymethyl)-7-[[(2S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6S,7R)-3-(acetyloxymethyl)-7-[[(2S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 56632333
• Molecular Formula: C43H46N6O11S
• Molecular Weight: 854.94 g/mol
• Exact Mass: 854.29
• IUPAC Name: benzhydryl (6S,7R)-3-(acetyloxymethyl)-7-[[(2S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]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)OC(C)(C)C)cc2)C(=O)C1=O
• InChI: InChI=1S/C43H46N6O11S/c1-6-47-21-22-48(38(54)37(47)53)41(56)46-31(26-17-19-30(20-18-26)44-42(57)60-43(3,4)5)35(51)45-32-36(52)49-33(29(23-58-25(2)50)24-61-39(32)49)40(55)59-34(27-13-9-7-10-14-27)28-15-11-8-12-16-28/h7-20,31-32,34,39H,6,21-24H2,1-5H3,(H,44,57)(H,45,51)(H,46,56)/t31-,32+,39-/m0/s1
• InChIKey: ROVJAVZFKPQHOJ-WEIDRCEQSA-N
• XLogP: 4.02
• TPSA: 210.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.94
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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

The IUPAC name of benzhydryl (6S,7R)-3-(acetyloxymethyl)-7-[[(2S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 56632333) is benzhydryl (6S,7R)-3-(acetyloxymethyl)-7-[[(2S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

The canonical SMILES for benzhydryl (6S,7R)-3-(acetyloxymethyl)-7-[[(2S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]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)OC(C)(C)C)cc2)C(=O)C1=O.

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

The InChIKey is ROVJAVZFKPQHOJ-WEIDRCEQSA-N. The full InChI is InChI=1S/C43H46N6O11S/c1-6-47-21-22-48(38(54)37(47)53)41(56)46-31(26-17-19-30(20-18-26)44-42(57)60-43(3,4)5)35(51)45-32-36(52)49-33(29(23-58-25(2)50)24-61-39(32)49)40(55)59-34(27-13-9-7-10-14-27)28-15-11-8-12-16-28/h7-20,31-32,34,39H,6,21-24H2,1-5H3,(H,44,57)(H,45,51)(H,46,56)/t31-,32+,39-/m0/s1.

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

benzhydryl (6S,7R)-3-(acetyloxymethyl)-7-[[(2S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 854.94 g/mol, XLogP of 4.02, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6S,7R)-3-(acetyloxymethyl)-7-[[(2S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 56632333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).