benzhydryl (2S,5R)-6-[[4-[2-(dimethylamino)ethylcarbamoyl]-2-pyridinyl]methylidene]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C32H34N4O6S — CID 90906779

About benzhydryl (2S,5R)-6-[[4-[2-(dimethylamino)ethylcarbamoyl]-2-pyridinyl]methylidene]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

benzhydryl (2S,5R)-6-[[4-[2-(dimethylamino)ethylcarbamoyl]-2-pyridinyl]methylidene]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 90906779) has the molecular formula C32H34N4O6S and a molecular weight of 602.71 g/mol. Its IUPAC name is benzhydryl (2S,5R)-6-[[4-[2-(dimethylamino)ethylcarbamoyl]-2-pyridinyl]methylidene]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (2S,5R)-6-[[4-[2-(dimethylamino)ethylcarbamoyl]-2-pyridinyl]methylidene]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 90906779
• Molecular Formula: C32H34N4O6S
• Molecular Weight: 602.71 g/mol
• Exact Mass: 602.22
• IUPAC Name: benzhydryl (2S,5R)-6-[[4-[2-(dimethylamino)ethylcarbamoyl]-2-pyridinyl]methylidene]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: CN(C)CCNC(=O)c1ccnc(C=C2C(=O)N3[C@@H](C(=O)OC(c4ccccc4)c4ccccc4)C(C)(C)S(=O)(=O)[C@H]23)c1
• InChI: InChI=1S/C32H34N4O6S/c1-32(2)27(31(39)42-26(21-11-7-5-8-12-21)22-13-9-6-10-14-22)36-29(38)25(30(36)43(32,40)41)20-24-19-23(15-16-33-24)28(37)34-17-18-35(3)4/h5-16,19-20,26-27,30H,17-18H2,1-4H3,(H,34,37)/t27-,30+/m0/s1
• InChIKey: NPNCVLQNKUZUIH-BHBYDHKZSA-N
• XLogP: 2.83
• TPSA: 125.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.71
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzhydryl (2S,5R)-6-[[4-[2-(dimethylamino)ethylcarbamoyl]-2-pyridinyl]methylidene]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of benzhydryl (2S,5R)-6-[[4-[2-(dimethylamino)ethylcarbamoyl]-2-pyridinyl]methylidene]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 90906779) is benzhydryl (2S,5R)-6-[[4-[2-(dimethylamino)ethylcarbamoyl]-2-pyridinyl]methylidene]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for benzhydryl (2S,5R)-6-[[4-[2-(dimethylamino)ethylcarbamoyl]-2-pyridinyl]methylidene]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for benzhydryl (2S,5R)-6-[[4-[2-(dimethylamino)ethylcarbamoyl]-2-pyridinyl]methylidene]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CN(C)CCNC(=O)c1ccnc(C=C2C(=O)N3[C@@H](C(=O)OC(c4ccccc4)c4ccccc4)C(C)(C)S(=O)(=O)[C@H]23)c1.

What is the InChIKey of benzhydryl (2S,5R)-6-[[4-[2-(dimethylamino)ethylcarbamoyl]-2-pyridinyl]methylidene]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is NPNCVLQNKUZUIH-BHBYDHKZSA-N. The full InChI is InChI=1S/C32H34N4O6S/c1-32(2)27(31(39)42-26(21-11-7-5-8-12-21)22-13-9-6-10-14-22)36-29(38)25(30(36)43(32,40)41)20-24-19-23(15-16-33-24)28(37)34-17-18-35(3)4/h5-16,19-20,26-27,30H,17-18H2,1-4H3,(H,34,37)/t27-,30+/m0/s1.

What are the key properties of benzhydryl (2S,5R)-6-[[4-[2-(dimethylamino)ethylcarbamoyl]-2-pyridinyl]methylidene]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

benzhydryl (2S,5R)-6-[[4-[2-(dimethylamino)ethylcarbamoyl]-2-pyridinyl]methylidene]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 602.71 g/mol, XLogP of 2.83, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (2S,5R)-6-[[4-[2-(dimethylamino)ethylcarbamoyl]-2-pyridinyl]methylidene]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 90906779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).