benzhydryl (2S,3S,5R)-3-[3-[methoxy(methyl)amino]-3-oxoprop-1-enyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C25H26N2O7S — CID 57097365

About benzhydryl (2S,3S,5R)-3-[3-[methoxy(methyl)amino]-3-oxoprop-1-enyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

benzhydryl (2S,3S,5R)-3-[3-[methoxy(methyl)amino]-3-oxoprop-1-enyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 57097365) has the molecular formula C25H26N2O7S and a molecular weight of 498.56 g/mol. Its IUPAC name is benzhydryl (2S,3S,5R)-3-[3-[methoxy(methyl)amino]-3-oxoprop-1-enyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (2S,3S,5R)-3-[3-[methoxy(methyl)amino]-3-oxoprop-1-enyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 57097365
• Molecular Formula: C25H26N2O7S
• Molecular Weight: 498.56 g/mol
• Exact Mass: 498.15
• IUPAC Name: benzhydryl (2S,3S,5R)-3-[3-[methoxy(methyl)amino]-3-oxoprop-1-enyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: CON(C)C(=O)C=C[C@@]1(C)[C@H](C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C[C@H]2S1(=O)=O
• InChI: InChI=1S/C25H26N2O7S/c1-25(15-14-19(28)26(2)33-3)23(27-20(29)16-21(27)35(25,31)32)24(30)34-22(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-15,21-23H,16H2,1-3H3/t21-,23+,25+/m1/s1
• InChIKey: OHZRENNJVQDIDO-VTZPFEBOSA-N
• XLogP: 2.01
• TPSA: 110.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.56
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl (2S,3S,5R)-3-[3-[methoxy(methyl)amino]-3-oxoprop-1-enyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of benzhydryl (2S,3S,5R)-3-[3-[methoxy(methyl)amino]-3-oxoprop-1-enyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 57097365) is benzhydryl (2S,3S,5R)-3-[3-[methoxy(methyl)amino]-3-oxoprop-1-enyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for benzhydryl (2S,3S,5R)-3-[3-[methoxy(methyl)amino]-3-oxoprop-1-enyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for benzhydryl (2S,3S,5R)-3-[3-[methoxy(methyl)amino]-3-oxoprop-1-enyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CON(C)C(=O)C=C[C@@]1(C)[C@H](C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C[C@H]2S1(=O)=O.

What is the InChIKey of benzhydryl (2S,3S,5R)-3-[3-[methoxy(methyl)amino]-3-oxoprop-1-enyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is OHZRENNJVQDIDO-VTZPFEBOSA-N. The full InChI is InChI=1S/C25H26N2O7S/c1-25(15-14-19(28)26(2)33-3)23(27-20(29)16-21(27)35(25,31)32)24(30)34-22(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-15,21-23H,16H2,1-3H3/t21-,23+,25+/m1/s1.

What are the key properties of benzhydryl (2S,3S,5R)-3-[3-[methoxy(methyl)amino]-3-oxoprop-1-enyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

benzhydryl (2S,3S,5R)-3-[3-[methoxy(methyl)amino]-3-oxoprop-1-enyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 498.56 g/mol, XLogP of 2.01, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (2S,3S,5R)-3-[3-[methoxy(methyl)amino]-3-oxoprop-1-enyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 57097365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).