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

C26H29BrINO5S — CID 10995998

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

benzhydryl (2S,5R,6R)-6-bromo-6-[(2S)-2-iodo-3,3-dimethoxypropyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 10995998) has the molecular formula C26H29BrINO5S and a molecular weight of 674.40 g/mol. Its IUPAC name is benzhydryl (2S,5R,6R)-6-bromo-6-[(2S)-2-iodo-3,3-dimethoxypropyl]-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-[(2S)-2-iodo-3,3-dimethoxypropyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 10995998
• Molecular Formula: C26H29BrINO5S
• Molecular Weight: 674.40 g/mol
• Exact Mass: 673.00
• IUPAC Name: benzhydryl (2S,5R,6R)-6-bromo-6-[(2S)-2-iodo-3,3-dimethoxypropyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: COC(OC)[C@@H](I)C[C@@]1(Br)C(=O)N2[C@@H](C(=O)OC(c3ccccc3)c3ccccc3)C(C)(C)S[C@@H]21
• InChI: InChI=1S/C26H29BrINO5S/c1-25(2)20(29-23(31)26(27,24(29)35-25)15-18(28)22(32-3)33-4)21(30)34-19(16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5-14,18-20,22,24H,15H2,1-4H3/t18-,20-,24+,26+/m0/s1
• InChIKey: OSSHTJDYMGLORU-DCCOOJGFSA-N
• XLogP: 5.33
• TPSA: 65.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.40
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl (2S,5R,6R)-6-bromo-6-[(2S)-2-iodo-3,3-dimethoxypropyl]-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-[(2S)-2-iodo-3,3-dimethoxypropyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 10995998) is benzhydryl (2S,5R,6R)-6-bromo-6-[(2S)-2-iodo-3,3-dimethoxypropyl]-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-[(2S)-2-iodo-3,3-dimethoxypropyl]-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-[(2S)-2-iodo-3,3-dimethoxypropyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is COC(OC)[C@@H](I)C[C@@]1(Br)C(=O)N2[C@@H](C(=O)OC(c3ccccc3)c3ccccc3)C(C)(C)S[C@@H]21.

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

The InChIKey is OSSHTJDYMGLORU-DCCOOJGFSA-N. The full InChI is InChI=1S/C26H29BrINO5S/c1-25(2)20(29-23(31)26(27,24(29)35-25)15-18(28)22(32-3)33-4)21(30)34-19(16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5-14,18-20,22,24H,15H2,1-4H3/t18-,20-,24+,26+/m0/s1.

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

benzhydryl (2S,5R,6R)-6-bromo-6-[(2S)-2-iodo-3,3-dimethoxypropyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 674.40 g/mol, XLogP of 5.33, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (2S,5R,6R)-6-bromo-6-[(2S)-2-iodo-3,3-dimethoxypropyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 10995998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).