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

C24H25NO5S — CID 53316467

IUPACbenzhydryl (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-prop-2-enyl-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESC=CC[C@@H]1C(=O)N2[C@@H](C(=O)OC(c3ccccc3)c3ccccc3)C(C)(C)S(=O)(=O)[C@H]12
InChIInChI=1S/C24H25NO5S/c1-4-11-18-21(26)25-20(24(2,3)31(28,29)22(18)25)23(27)30-19(16-12-7-5-8-13-16)17-14-9-6-10-15-17/h4-10,12-15,18-20,22H,1,11H2,2-3H3/t18-,20+,22-/m1/s1
InChIKeyMDEPFTVXLJXDCJ-KAGYGMCKSA-N
MW439.53 g/mol
LogP3.26
Rot. Bonds6

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

benzhydryl (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-prop-2-enyl-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 53316467) has the molecular formula C24H25NO5S and a molecular weight of 439.53 g/mol. Its IUPAC name is benzhydryl (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-prop-2-enyl-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-prop-2-enyl-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID53316467
Molecular FormulaC24H25NO5S
Molecular Weight439.53 g/mol
Exact Mass439.15
IUPAC Namebenzhydryl (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-prop-2-enyl-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESC=CC[C@@H]1C(=O)N2[C@@H](C(=O)OC(c3ccccc3)c3ccccc3)C(C)(C)S(=O)(=O)[C@H]12
InChIInChI=1S/C24H25NO5S/c1-4-11-18-21(26)25-20(24(2,3)31(28,29)22(18)25)23(27)30-19(16-12-7-5-8-13-16)17-14-9-6-10-15-17/h4-10,12-15,18-20,22H,1,11H2,2-3H3/t18-,20+,22-/m1/s1
InChIKeyMDEPFTVXLJXDCJ-KAGYGMCKSA-N
XLogP3.26
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzhydryl (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-prop-2-enyl-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzhydryl (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-prop-2-enyl-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of benzhydryl (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-prop-2-enyl-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 53316467) is benzhydryl (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-prop-2-enyl-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for benzhydryl (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-prop-2-enyl-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for benzhydryl (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-prop-2-enyl-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is C=CC[C@@H]1C(=O)N2[C@@H](C(=O)OC(c3ccccc3)c3ccccc3)C(C)(C)S(=O)(=O)[C@H]12.
What is the InChIKey of benzhydryl (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-prop-2-enyl-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is MDEPFTVXLJXDCJ-KAGYGMCKSA-N. The full InChI is InChI=1S/C24H25NO5S/c1-4-11-18-21(26)25-20(24(2,3)31(28,29)22(18)25)23(27)30-19(16-12-7-5-8-13-16)17-14-9-6-10-15-17/h4-10,12-15,18-20,22H,1,11H2,2-3H3/t18-,20+,22-/m1/s1.
What are the key properties of benzhydryl (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-prop-2-enyl-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
benzhydryl (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-prop-2-enyl-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 439.53 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-prop-2-enyl-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 53316467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).