tribenzhydryl (2S,5R)-3,3-dimethyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-6,5'-pyrazole]-2,3',4'-tricarboxylate

C51H41N3O7S — CID 164619689

About tribenzhydryl (2S,5R)-3,3-dimethyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-6,5'-pyrazole]-2,3',4'-tricarboxylate

tribenzhydryl (2S,5R)-3,3-dimethyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-6,5'-pyrazole]-2,3',4'-tricarboxylate (PubChem CID 164619689) has the molecular formula C51H41N3O7S and a molecular weight of 839.97 g/mol. Its IUPAC name is tribenzhydryl (2S,5R)-3,3-dimethyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-6,5'-pyrazole]-2,3',4'-tricarboxylate.

Molecular Properties

• Compound Name: tribenzhydryl (2S,5R)-3,3-dimethyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-6,5'-pyrazole]-2,3',4'-tricarboxylate
• PubChem CID: 164619689
• Molecular Formula: C51H41N3O7S
• Molecular Weight: 839.97 g/mol
• Exact Mass: 839.27
• IUPAC Name: tribenzhydryl (2S,5R)-3,3-dimethyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-6,5'-pyrazole]-2,3',4'-tricarboxylate
• SMILES: CC1(C)S[C@H]2N(C(=O)C23N=NC(C(=O)OC(c2ccccc2)c2ccccc2)=C3C(=O)OC(c2ccccc2)c2ccccc2)[C@H]1C(=O)OC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C51H41N3O7S/c1-50(2)44(47(57)61-43(37-29-17-7-18-30-37)38-31-19-8-20-32-38)54-48(58)51(49(54)62-50)39(45(55)59-41(33-21-9-3-10-22-33)34-23-11-4-12-24-34)40(52-53-51)46(56)60-42(35-25-13-5-14-26-35)36-27-15-6-16-28-36/h3-32,41-44,49H,1-2H3/t44-,49+,51?/m0/s1
• InChIKey: IFLPDNIITMYJBC-JPPGUVCOSA-N
• XLogP: 9.51
• TPSA: 123.93 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.97
LogP ≤ 5	9.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tribenzhydryl (2S,5R)-3,3-dimethyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-6,5'-pyrazole]-2,3',4'-tricarboxylate?

The IUPAC name of tribenzhydryl (2S,5R)-3,3-dimethyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-6,5'-pyrazole]-2,3',4'-tricarboxylate (CID 164619689) is tribenzhydryl (2S,5R)-3,3-dimethyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-6,5'-pyrazole]-2,3',4'-tricarboxylate.

What is the SMILES notation for tribenzhydryl (2S,5R)-3,3-dimethyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-6,5'-pyrazole]-2,3',4'-tricarboxylate?

The canonical SMILES for tribenzhydryl (2S,5R)-3,3-dimethyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-6,5'-pyrazole]-2,3',4'-tricarboxylate is CC1(C)S[C@H]2N(C(=O)C23N=NC(C(=O)OC(c2ccccc2)c2ccccc2)=C3C(=O)OC(c2ccccc2)c2ccccc2)[C@H]1C(=O)OC(c1ccccc1)c1ccccc1.

What is the InChIKey of tribenzhydryl (2S,5R)-3,3-dimethyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-6,5'-pyrazole]-2,3',4'-tricarboxylate?

The InChIKey is IFLPDNIITMYJBC-JPPGUVCOSA-N. The full InChI is InChI=1S/C51H41N3O7S/c1-50(2)44(47(57)61-43(37-29-17-7-18-30-37)38-31-19-8-20-32-38)54-48(58)51(49(54)62-50)39(45(55)59-41(33-21-9-3-10-22-33)34-23-11-4-12-24-34)40(52-53-51)46(56)60-42(35-25-13-5-14-26-35)36-27-15-6-16-28-36/h3-32,41-44,49H,1-2H3/t44-,49+,51?/m0/s1.

What are the key properties of tribenzhydryl (2S,5R)-3,3-dimethyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-6,5'-pyrazole]-2,3',4'-tricarboxylate?

tribenzhydryl (2S,5R)-3,3-dimethyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-6,5'-pyrazole]-2,3',4'-tricarboxylate has a molecular weight of 839.97 g/mol, XLogP of 9.51, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tribenzhydryl (2S,5R)-3,3-dimethyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-6,5'-pyrazole]-2,3',4'-tricarboxylate is sourced from PubChem (CID 164619689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).