benzhydryl (2S,5R,6R)-6-bromo-6-[hydroxy(pyridin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C27H25BrN2O4S — CID 70577517

About benzhydryl (2S,5R,6R)-6-bromo-6-[hydroxy(pyridin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

benzhydryl (2S,5R,6R)-6-bromo-6-[hydroxy(pyridin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70577517) has the molecular formula C27H25BrN2O4S and a molecular weight of 553.48 g/mol. Its IUPAC name is benzhydryl (2S,5R,6R)-6-bromo-6-[hydroxy(pyridin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (2S,5R,6R)-6-bromo-6-[hydroxy(pyridin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 70577517
• Molecular Formula: C27H25BrN2O4S
• Molecular Weight: 553.48 g/mol
• Exact Mass: 552.07
• IUPAC Name: benzhydryl (2S,5R,6R)-6-bromo-6-[hydroxy(pyridin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: CC1(C)S[C@H]2N(C(=O)[C@]2(Br)C(O)c2cccnc2)[C@H]1C(=O)OC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C27H25BrN2O4S/c1-26(2)21(23(32)34-20(17-10-5-3-6-11-17)18-12-7-4-8-13-18)30-24(33)27(28,25(30)35-26)22(31)19-14-9-15-29-16-19/h3-16,20-22,25,31H,1-2H3/t21-,22?,25+,27+/m0/s1
• InChIKey: URDCCMOOMIRQIV-GTZUYRIWSA-N
• XLogP: 4.64
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.48
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzhydryl (2S,5R,6R)-6-bromo-6-[hydroxy(pyridin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of benzhydryl (2S,5R,6R)-6-bromo-6-[hydroxy(pyridin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70577517) is benzhydryl (2S,5R,6R)-6-bromo-6-[hydroxy(pyridin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for benzhydryl (2S,5R,6R)-6-bromo-6-[hydroxy(pyridin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for benzhydryl (2S,5R,6R)-6-bromo-6-[hydroxy(pyridin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)S[C@H]2N(C(=O)[C@]2(Br)C(O)c2cccnc2)[C@H]1C(=O)OC(c1ccccc1)c1ccccc1.

What is the InChIKey of benzhydryl (2S,5R,6R)-6-bromo-6-[hydroxy(pyridin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is URDCCMOOMIRQIV-GTZUYRIWSA-N. The full InChI is InChI=1S/C27H25BrN2O4S/c1-26(2)21(23(32)34-20(17-10-5-3-6-11-17)18-12-7-4-8-13-18)30-24(33)27(28,25(30)35-26)22(31)19-14-9-15-29-16-19/h3-16,20-22,25,31H,1-2H3/t21-,22?,25+,27+/m0/s1.

What are the key properties of benzhydryl (2S,5R,6R)-6-bromo-6-[hydroxy(pyridin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

benzhydryl (2S,5R,6R)-6-bromo-6-[hydroxy(pyridin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 553.48 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (2S,5R,6R)-6-bromo-6-[hydroxy(pyridin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70577517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).