dibenzhydryl (6S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate

C34H28N2O5S — CID 54206734

IUPACdibenzhydryl (6S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate
SMILESNC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(C(=O)OC(c3ccccc3)c3ccccc3)CS[C@@H]12
InChIInChI=1S/C34H28N2O5S/c35-27-31(37)36-28(34(39)41-30(24-17-9-3-10-18-24)25-19-11-4-12-20-25)26(21-42-32(27)36)33(38)40-29(22-13-5-1-6-14-22)23-15-7-2-8-16-23/h1-20,27,29-30,32H,21,35H2/t27?,32-/m0/s1
InChIKeyPTABHEJTSJARTR-YCUNKVRLSA-N
MW576.67 g/mol
LogP5.15
Rot. Bonds8

About dibenzhydryl (6S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate

dibenzhydryl (6S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate (PubChem CID 54206734) has the molecular formula C34H28N2O5S and a molecular weight of 576.67 g/mol. Its IUPAC name is dibenzhydryl (6S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namedibenzhydryl (6S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate
PubChem CID54206734
Molecular FormulaC34H28N2O5S
Molecular Weight576.67 g/mol
Exact Mass576.17
IUPAC Namedibenzhydryl (6S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate
SMILESNC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(C(=O)OC(c3ccccc3)c3ccccc3)CS[C@@H]12
InChIInChI=1S/C34H28N2O5S/c35-27-31(37)36-28(34(39)41-30(24-17-9-3-10-18-24)25-19-11-4-12-20-25)26(21-42-32(27)36)33(38)40-29(22-13-5-1-6-14-22)23-15-7-2-8-16-23/h1-20,27,29-30,32H,21,35H2/t27?,32-/m0/s1
InChIKeyPTABHEJTSJARTR-YCUNKVRLSA-N
XLogP5.15
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.67
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze dibenzhydryl (6S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate with MolForge

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

Launch Full Analysis

Related Compounds

benzhydryl (6R)-7-amino-8-oxo-3-prop-1-en-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
CID 70396603
benzhydryl (6R)-7-amino-8-oxo-3-(2-phenylacetyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70636067
benzhydryl (6R)-7-amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
CID 70487560
benzhydryl (6S,7R)-7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54180736
benzhydryl (6S,7S)-7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 86317153
benzhydryl (6S)-7-amino-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54118424
benzhydryl 7-amino-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 13127402
benzhydryl 7-amino-8-oxo-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 53394822
benzhydryl (6S)-7-amino-3-[(Z)-but-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
CID 70445681
benzhydryl (6R,7R)-7-amino-3-(methoxymethylsulfanyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 91241299
benzhydryl (6S,7R)-7-amino-8-oxo-3-(3,3,3-trifluoroprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54478388
benzhydryl (6R)-7-amino-3-(ethylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 67712765

Frequently Asked Questions

What is the IUPAC name of dibenzhydryl (6S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate?
The IUPAC name of dibenzhydryl (6S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate (CID 54206734) is dibenzhydryl (6S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate.
What is the SMILES notation for dibenzhydryl (6S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate?
The canonical SMILES for dibenzhydryl (6S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate is NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(C(=O)OC(c3ccccc3)c3ccccc3)CS[C@@H]12.
What is the InChIKey of dibenzhydryl (6S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate?
The InChIKey is PTABHEJTSJARTR-YCUNKVRLSA-N. The full InChI is InChI=1S/C34H28N2O5S/c35-27-31(37)36-28(34(39)41-30(24-17-9-3-10-18-24)25-19-11-4-12-20-25)26(21-42-32(27)36)33(38)40-29(22-13-5-1-6-14-22)23-15-7-2-8-16-23/h1-20,27,29-30,32H,21,35H2/t27?,32-/m0/s1.
What are the key properties of dibenzhydryl (6S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate?
dibenzhydryl (6S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate has a molecular weight of 576.67 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzhydryl (6S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate is sourced from PubChem (CID 54206734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).