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

C34H27N3O9S — CID 89108335

IUPACbenzhydryl (2S,5R,6Z)-3,3-dimethyl-6-[[4-(4-nitrophenoxy)carbonyl-2-pyridinyl]methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)[C@H](C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)/C(=C/c3cc(C(=O)Oc4ccc([N+](=O)[O-])cc4)ccn3)[C@H]2S1(=O)=O
InChIInChI=1S/C34H27N3O9S/c1-34(2)29(33(40)46-28(21-9-5-3-6-10-21)22-11-7-4-8-12-22)36-30(38)27(31(36)47(34,43)44)20-24-19-23(17-18-35-24)32(39)45-26-15-13-25(14-16-26)37(41)42/h3-20,28-29,31H,1-2H3/b27-20-/t29-,31+/m0/s1
InChIKeyDZSDCIIMWZHOQO-CKXFEEIUSA-N
MW653.67 g/mol
LogP4.67
Rot. Bonds8

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

benzhydryl (2S,5R,6Z)-3,3-dimethyl-6-[[4-(4-nitrophenoxy)carbonyl-2-pyridinyl]methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 89108335) has the molecular formula C34H27N3O9S and a molecular weight of 653.67 g/mol. Its IUPAC name is benzhydryl (2S,5R,6Z)-3,3-dimethyl-6-[[4-(4-nitrophenoxy)carbonyl-2-pyridinyl]methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl (2S,5R,6Z)-3,3-dimethyl-6-[[4-(4-nitrophenoxy)carbonyl-2-pyridinyl]methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID89108335
Molecular FormulaC34H27N3O9S
Molecular Weight653.67 g/mol
Exact Mass653.15
IUPAC Namebenzhydryl (2S,5R,6Z)-3,3-dimethyl-6-[[4-(4-nitrophenoxy)carbonyl-2-pyridinyl]methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)[C@H](C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)/C(=C/c3cc(C(=O)Oc4ccc([N+](=O)[O-])cc4)ccn3)[C@H]2S1(=O)=O
InChIInChI=1S/C34H27N3O9S/c1-34(2)29(33(40)46-28(21-9-5-3-6-10-21)22-11-7-4-8-12-22)36-30(38)27(31(36)47(34,43)44)20-24-19-23(17-18-35-24)32(39)45-26-15-13-25(14-16-26)37(41)42/h3-20,28-29,31H,1-2H3/b27-20-/t29-,31+/m0/s1
InChIKeyDZSDCIIMWZHOQO-CKXFEEIUSA-N
XLogP4.67
TPSA163.08 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.67
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze benzhydryl (2S,5R,6Z)-3,3-dimethyl-6-[[4-(4-nitrophenoxy)carbonyl-2-pyridinyl]methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzhydryl (2S,5R,6Z)-3,3-dimethyl-6-[[4-(4-nitrophenoxy)carbonyl-2-pyridinyl]methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of benzhydryl (2S,5R,6Z)-3,3-dimethyl-6-[[4-(4-nitrophenoxy)carbonyl-2-pyridinyl]methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 89108335) is benzhydryl (2S,5R,6Z)-3,3-dimethyl-6-[[4-(4-nitrophenoxy)carbonyl-2-pyridinyl]methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for benzhydryl (2S,5R,6Z)-3,3-dimethyl-6-[[4-(4-nitrophenoxy)carbonyl-2-pyridinyl]methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for benzhydryl (2S,5R,6Z)-3,3-dimethyl-6-[[4-(4-nitrophenoxy)carbonyl-2-pyridinyl]methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)[C@H](C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)/C(=C/c3cc(C(=O)Oc4ccc([N+](=O)[O-])cc4)ccn3)[C@H]2S1(=O)=O.
What is the InChIKey of benzhydryl (2S,5R,6Z)-3,3-dimethyl-6-[[4-(4-nitrophenoxy)carbonyl-2-pyridinyl]methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is DZSDCIIMWZHOQO-CKXFEEIUSA-N. The full InChI is InChI=1S/C34H27N3O9S/c1-34(2)29(33(40)46-28(21-9-5-3-6-10-21)22-11-7-4-8-12-22)36-30(38)27(31(36)47(34,43)44)20-24-19-23(17-18-35-24)32(39)45-26-15-13-25(14-16-26)37(41)42/h3-20,28-29,31H,1-2H3/b27-20-/t29-,31+/m0/s1.
What are the key properties of benzhydryl (2S,5R,6Z)-3,3-dimethyl-6-[[4-(4-nitrophenoxy)carbonyl-2-pyridinyl]methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
benzhydryl (2S,5R,6Z)-3,3-dimethyl-6-[[4-(4-nitrophenoxy)carbonyl-2-pyridinyl]methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 653.67 g/mol, XLogP of 4.67, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (2S,5R,6Z)-3,3-dimethyl-6-[[4-(4-nitrophenoxy)carbonyl-2-pyridinyl]methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 89108335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).