benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-[[6-benzhydryloxy-5-(1,3-dioxoisoindol-2-yl)-6-oxohexanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C50H43N3O10S — CID 13124579

About benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-[[6-benzhydryloxy-5-(1,3-dioxoisoindol-2-yl)-6-oxohexanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-[[6-benzhydryloxy-5-(1,3-dioxoisoindol-2-yl)-6-oxohexanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 13124579) has the molecular formula C50H43N3O10S and a molecular weight of 877.97 g/mol. Its IUPAC name is benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-[[6-benzhydryloxy-5-(1,3-dioxoisoindol-2-yl)-6-oxohexanoyl]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-[[6-benzhydryloxy-5-(1,3-dioxoisoindol-2-yl)-6-oxohexanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 13124579
• Molecular Formula: C50H43N3O10S
• Molecular Weight: 877.97 g/mol
• Exact Mass: 877.27
• IUPAC Name: benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-[[6-benzhydryloxy-5-(1,3-dioxoisoindol-2-yl)-6-oxohexanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(=O)OCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC(=O)CCCC(C(=O)OC(c3ccccc3)c3ccccc3)N3C(=O)c4ccccc4C3=O)[C@H]2SC1
• InChI: InChI=1S/C50H43N3O10S/c1-31(54)61-29-36-30-64-48-41(47(58)53(48)42(36)50(60)63-44(34-21-10-4-11-22-34)35-23-12-5-13-24-35)51-40(55)28-16-27-39(52-45(56)37-25-14-15-26-38(37)46(52)57)49(59)62-43(32-17-6-2-7-18-32)33-19-8-3-9-20-33/h2-15,17-26,39,41,43-44,48H,16,27-30H2,1H3,(H,51,55)/t39?,41-,48-/m1/s1
• InChIKey: AFAGGVJKLRGBNL-DTWDRQABSA-N
• XLogP: 6.70
• TPSA: 165.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	877.97
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-[[6-benzhydryloxy-5-(1,3-dioxoisoindol-2-yl)-6-oxohexanoyl]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-[[6-benzhydryloxy-5-(1,3-dioxoisoindol-2-yl)-6-oxohexanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 13124579) is benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-[[6-benzhydryloxy-5-(1,3-dioxoisoindol-2-yl)-6-oxohexanoyl]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-[[6-benzhydryloxy-5-(1,3-dioxoisoindol-2-yl)-6-oxohexanoyl]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-[[6-benzhydryloxy-5-(1,3-dioxoisoindol-2-yl)-6-oxohexanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)OCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC(=O)CCCC(C(=O)OC(c3ccccc3)c3ccccc3)N3C(=O)c4ccccc4C3=O)[C@H]2SC1.

What is the InChIKey of benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-[[6-benzhydryloxy-5-(1,3-dioxoisoindol-2-yl)-6-oxohexanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is AFAGGVJKLRGBNL-DTWDRQABSA-N. The full InChI is InChI=1S/C50H43N3O10S/c1-31(54)61-29-36-30-64-48-41(47(58)53(48)42(36)50(60)63-44(34-21-10-4-11-22-34)35-23-12-5-13-24-35)51-40(55)28-16-27-39(52-45(56)37-25-14-15-26-38(37)46(52)57)49(59)62-43(32-17-6-2-7-18-32)33-19-8-3-9-20-33/h2-15,17-26,39,41,43-44,48H,16,27-30H2,1H3,(H,51,55)/t39?,41-,48-/m1/s1.

What are the key properties of benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-[[6-benzhydryloxy-5-(1,3-dioxoisoindol-2-yl)-6-oxohexanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-[[6-benzhydryloxy-5-(1,3-dioxoisoindol-2-yl)-6-oxohexanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 877.97 g/mol, XLogP of 6.70, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-[[6-benzhydryloxy-5-(1,3-dioxoisoindol-2-yl)-6-oxohexanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 13124579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).