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

C23H23N3O5S — CID 11744640

IUPACbenzhydryl (6R,7R)-7-amino-3-(methylcarbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCNC(=O)OCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](N)[C@H]2SC1
InChIInChI=1S/C23H23N3O5S/c1-25-23(29)30-12-16-13-32-21-17(24)20(27)26(21)18(16)22(28)31-19(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,17,19,21H,12-13,24H2,1H3,(H,25,29)/t17-,21-/m1/s1
InChIKeyJKBVDIRNLLQWAR-DYESRHJHSA-N
MW453.52 g/mol
LogP2.17
Rot. Bonds6

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

benzhydryl (6R,7R)-7-amino-3-(methylcarbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 11744640) has the molecular formula C23H23N3O5S and a molecular weight of 453.52 g/mol. Its IUPAC name is benzhydryl (6R,7R)-7-amino-3-(methylcarbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl (6R,7R)-7-amino-3-(methylcarbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID11744640
Molecular FormulaC23H23N3O5S
Molecular Weight453.52 g/mol
Exact Mass453.14
IUPAC Namebenzhydryl (6R,7R)-7-amino-3-(methylcarbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCNC(=O)OCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](N)[C@H]2SC1
InChIInChI=1S/C23H23N3O5S/c1-25-23(29)30-12-16-13-32-21-17(24)20(27)26(21)18(16)22(28)31-19(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,17,19,21H,12-13,24H2,1H3,(H,25,29)/t17-,21-/m1/s1
InChIKeyJKBVDIRNLLQWAR-DYESRHJHSA-N
XLogP2.17
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

benzhydryl 7-amino-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 13127402
benzhydryl (6R,7R)-7-amino-3-(2-fluoroethylcarbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 10051065
benzhydryl (6R,7R)-7-amino-3-[[(E)-but-2-enoyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70591727
benzhydryl (6S,7R)-7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54180736
benzhydryl (6R)-7-amino-3-(ethylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 67712765
benzhydryl (6S)-7-amino-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70530584
benzhydryl (6R,7R)-7-amino-3-[(1-methyltetrazol-5-yl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 135056361
benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 10599183
dibenzhydryl (6S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate
CID 54206734
benzhydryl (6S)-7-amino-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54118424
benzhydryl (6S,7R)-7-amino-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54502915
benzhydryl (6R,7R)-3-(ethylcarbamoyloxymethyl)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 10413449

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R,7R)-7-amino-3-(methylcarbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of benzhydryl (6R,7R)-7-amino-3-(methylcarbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 11744640) is benzhydryl (6R,7R)-7-amino-3-(methylcarbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for benzhydryl (6R,7R)-7-amino-3-(methylcarbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for benzhydryl (6R,7R)-7-amino-3-(methylcarbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CNC(=O)OCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](N)[C@H]2SC1.
What is the InChIKey of benzhydryl (6R,7R)-7-amino-3-(methylcarbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is JKBVDIRNLLQWAR-DYESRHJHSA-N. The full InChI is InChI=1S/C23H23N3O5S/c1-25-23(29)30-12-16-13-32-21-17(24)20(27)26(21)18(16)22(28)31-19(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,17,19,21H,12-13,24H2,1H3,(H,25,29)/t17-,21-/m1/s1.
What are the key properties of benzhydryl (6R,7R)-7-amino-3-(methylcarbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
benzhydryl (6R,7R)-7-amino-3-(methylcarbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 453.52 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (6R,7R)-7-amino-3-(methylcarbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 11744640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).