benzhydryl (2S,3R)-3-(carbamoyloxymethyl)-3-methyl-7-oxo-6-[[4-[(tritylamino)methyl]-2-pyridinyl]methylidene]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C48H42N4O5S — CID 91210274

About benzhydryl (2S,3R)-3-(carbamoyloxymethyl)-3-methyl-7-oxo-6-[[4-[(tritylamino)methyl]-2-pyridinyl]methylidene]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

benzhydryl (2S,3R)-3-(carbamoyloxymethyl)-3-methyl-7-oxo-6-[[4-[(tritylamino)methyl]-2-pyridinyl]methylidene]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 91210274) has the molecular formula C48H42N4O5S and a molecular weight of 786.95 g/mol. Its IUPAC name is benzhydryl (2S,3R)-3-(carbamoyloxymethyl)-3-methyl-7-oxo-6-[[4-[(tritylamino)methyl]-2-pyridinyl]methylidene]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (2S,3R)-3-(carbamoyloxymethyl)-3-methyl-7-oxo-6-[[4-[(tritylamino)methyl]-2-pyridinyl]methylidene]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 91210274
• Molecular Formula: C48H42N4O5S
• Molecular Weight: 786.95 g/mol
• Exact Mass: 786.29
• IUPAC Name: benzhydryl (2S,3R)-3-(carbamoyloxymethyl)-3-methyl-7-oxo-6-[[4-[(tritylamino)methyl]-2-pyridinyl]methylidene]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: C[C@@]1(COC(N)=O)SC2C(=Cc3cc(CNC(c4ccccc4)(c4ccccc4)c4ccccc4)ccn3)C(=O)N2[C@H]1C(=O)OC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C48H42N4O5S/c1-47(32-56-46(49)55)42(45(54)57-41(34-17-7-2-8-18-34)35-19-9-3-10-20-35)52-43(53)40(44(52)58-47)30-39-29-33(27-28-50-39)31-51-48(36-21-11-4-12-22-36,37-23-13-5-14-24-37)38-25-15-6-16-26-38/h2-30,41-42,44,51H,31-32H2,1H3,(H2,49,55)/t42-,44?,47-/m0/s1
• InChIKey: ANGKPSSWHVAYOB-XQUUSULHSA-N
• XLogP: 8.02
• TPSA: 123.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.95
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl (2S,3R)-3-(carbamoyloxymethyl)-3-methyl-7-oxo-6-[[4-[(tritylamino)methyl]-2-pyridinyl]methylidene]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of benzhydryl (2S,3R)-3-(carbamoyloxymethyl)-3-methyl-7-oxo-6-[[4-[(tritylamino)methyl]-2-pyridinyl]methylidene]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 91210274) is benzhydryl (2S,3R)-3-(carbamoyloxymethyl)-3-methyl-7-oxo-6-[[4-[(tritylamino)methyl]-2-pyridinyl]methylidene]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for benzhydryl (2S,3R)-3-(carbamoyloxymethyl)-3-methyl-7-oxo-6-[[4-[(tritylamino)methyl]-2-pyridinyl]methylidene]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for benzhydryl (2S,3R)-3-(carbamoyloxymethyl)-3-methyl-7-oxo-6-[[4-[(tritylamino)methyl]-2-pyridinyl]methylidene]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is C[C@@]1(COC(N)=O)SC2C(=Cc3cc(CNC(c4ccccc4)(c4ccccc4)c4ccccc4)ccn3)C(=O)N2[C@H]1C(=O)OC(c1ccccc1)c1ccccc1.

What is the InChIKey of benzhydryl (2S,3R)-3-(carbamoyloxymethyl)-3-methyl-7-oxo-6-[[4-[(tritylamino)methyl]-2-pyridinyl]methylidene]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is ANGKPSSWHVAYOB-XQUUSULHSA-N. The full InChI is InChI=1S/C48H42N4O5S/c1-47(32-56-46(49)55)42(45(54)57-41(34-17-7-2-8-18-34)35-19-9-3-10-20-35)52-43(53)40(44(52)58-47)30-39-29-33(27-28-50-39)31-51-48(36-21-11-4-12-22-36,37-23-13-5-14-24-37)38-25-15-6-16-26-38/h2-30,41-42,44,51H,31-32H2,1H3,(H2,49,55)/t42-,44?,47-/m0/s1.

What are the key properties of benzhydryl (2S,3R)-3-(carbamoyloxymethyl)-3-methyl-7-oxo-6-[[4-[(tritylamino)methyl]-2-pyridinyl]methylidene]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

benzhydryl (2S,3R)-3-(carbamoyloxymethyl)-3-methyl-7-oxo-6-[[4-[(tritylamino)methyl]-2-pyridinyl]methylidene]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 786.95 g/mol, XLogP of 8.02, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (2S,3R)-3-(carbamoyloxymethyl)-3-methyl-7-oxo-6-[[4-[(tritylamino)methyl]-2-pyridinyl]methylidene]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 91210274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).