benzhydryl (6R)-7-amino-8-oxo-3-(2-phenylacetyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C28H24N2O4S — CID 70636067

IUPACbenzhydryl (6R)-7-amino-8-oxo-3-(2-phenylacetyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESNC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(C(=O)Cc3ccccc3)CS[C@H]12
InChIInChI=1S/C28H24N2O4S/c29-23-26(32)30-24(21(17-35-27(23)30)22(31)16-18-10-4-1-5-11-18)28(33)34-25(19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,23,25,27H,16-17,29H2/t23?,27-/m1/s1
InChIKeyHKYNCNMEGWKMHP-IQHZPMLTSA-N
MW484.58 g/mol
LogP3.63
Rot. Bonds7

About benzhydryl (6R)-7-amino-8-oxo-3-(2-phenylacetyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R)-7-amino-8-oxo-3-(2-phenylacetyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70636067) has the molecular formula C28H24N2O4S and a molecular weight of 484.58 g/mol. Its IUPAC name is benzhydryl (6R)-7-amino-8-oxo-3-(2-phenylacetyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl (6R)-7-amino-8-oxo-3-(2-phenylacetyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID70636067
Molecular FormulaC28H24N2O4S
Molecular Weight484.58 g/mol
Exact Mass484.15
IUPAC Namebenzhydryl (6R)-7-amino-8-oxo-3-(2-phenylacetyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESNC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(C(=O)Cc3ccccc3)CS[C@H]12
InChIInChI=1S/C28H24N2O4S/c29-23-26(32)30-24(21(17-35-27(23)30)22(31)16-18-10-4-1-5-11-18)28(33)34-25(19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,23,25,27H,16-17,29H2/t23?,27-/m1/s1
InChIKeyHKYNCNMEGWKMHP-IQHZPMLTSA-N
XLogP3.63
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze benzhydryl (6R)-7-amino-8-oxo-3-(2-phenylacetyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Related Compounds

dibenzhydryl (6S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate
CID 54206734
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-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 7-amino-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 13127402
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 (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 (6R,7R)-7-amino-8-oxo-3-(pyridin-4-ylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70124524
benzhydryl (6R,7R)-7-amino-3-(methoxymethylsulfanyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 91241299
benzhydryl 7-amino-8-oxo-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 53394822
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 benzhydryl (6R)-7-amino-8-oxo-3-(2-phenylacetyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of benzhydryl (6R)-7-amino-8-oxo-3-(2-phenylacetyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70636067) is benzhydryl (6R)-7-amino-8-oxo-3-(2-phenylacetyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for benzhydryl (6R)-7-amino-8-oxo-3-(2-phenylacetyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for benzhydryl (6R)-7-amino-8-oxo-3-(2-phenylacetyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(C(=O)Cc3ccccc3)CS[C@H]12.
What is the InChIKey of benzhydryl (6R)-7-amino-8-oxo-3-(2-phenylacetyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is HKYNCNMEGWKMHP-IQHZPMLTSA-N. The full InChI is InChI=1S/C28H24N2O4S/c29-23-26(32)30-24(21(17-35-27(23)30)22(31)16-18-10-4-1-5-11-18)28(33)34-25(19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,23,25,27H,16-17,29H2/t23?,27-/m1/s1.
What are the key properties of benzhydryl (6R)-7-amino-8-oxo-3-(2-phenylacetyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
benzhydryl (6R)-7-amino-8-oxo-3-(2-phenylacetyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 484.58 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (6R)-7-amino-8-oxo-3-(2-phenylacetyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70636067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).