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

C23H22N2O5S — CID 24819054

IUPACbenzyl (6R,7R)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)N2C(=O)[C@@H](NC(=O)COc3ccccc3)[C@H]2SC1
InChIInChI=1S/C23H22N2O5S/c1-15-14-31-22-19(24-18(26)13-29-17-10-6-3-7-11-17)21(27)25(22)20(15)23(28)30-12-16-8-4-2-5-9-16/h2-11,19,22H,12-14H2,1H3,(H,24,26)/t19-,22-/m1/s1
InChIKeyRZCKJLIMXCFQQE-DENIHFKCSA-N
MW438.51 g/mol
LogP2.48
Rot. Bonds7

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

benzyl (6R,7R)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 24819054) has the molecular formula C23H22N2O5S and a molecular weight of 438.51 g/mol. Its IUPAC name is benzyl (6R,7R)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namebenzyl (6R,7R)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID24819054
Molecular FormulaC23H22N2O5S
Molecular Weight438.51 g/mol
Exact Mass438.12
IUPAC Namebenzyl (6R,7R)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)N2C(=O)[C@@H](NC(=O)COc3ccccc3)[C@H]2SC1
InChIInChI=1S/C23H22N2O5S/c1-15-14-31-22-19(24-18(26)13-29-17-10-6-3-7-11-17)21(27)25(22)20(15)23(28)30-12-16-8-4-2-5-9-16/h2-11,19,22H,12-14H2,1H3,(H,24,26)/t19-,22-/m1/s1
InChIKeyRZCKJLIMXCFQQE-DENIHFKCSA-N
XLogP2.48
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

CID 23676814
CID 23676814
CID 23675317
CID 23675317
CID 10874591
CID 10874591
CID 23687231
CID 23687231
CID 6426739
CID 6426739
CID 71107
CID 71107
CID 2955344
CID 2955344
CID 638030
CID 638030
CID 9887597
CID 9887597
CID 23669600
CID 23669600
CID 23704141
CID 23704141
CID 24747416
CID 24747416

Frequently Asked Questions

What is the IUPAC name of benzyl (6R,7R)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of benzyl (6R,7R)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 24819054) is benzyl (6R,7R)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for benzyl (6R,7R)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for benzyl (6R,7R)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC1=C(C(=O)OCc2ccccc2)N2C(=O)[C@@H](NC(=O)COc3ccccc3)[C@H]2SC1.
What is the InChIKey of benzyl (6R,7R)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is RZCKJLIMXCFQQE-DENIHFKCSA-N. The full InChI is InChI=1S/C23H22N2O5S/c1-15-14-31-22-19(24-18(26)13-29-17-10-6-3-7-11-17)21(27)25(22)20(15)23(28)30-12-16-8-4-2-5-9-16/h2-11,19,22H,12-14H2,1H3,(H,24,26)/t19-,22-/m1/s1.
What are the key properties of benzyl (6R,7R)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
benzyl (6R,7R)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 438.51 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (6R,7R)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 24819054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).