benzyl (6R,7R)-7-[3-(4-methoxyphenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C25H26N2O5S — CID 90148172

IUPACbenzyl (6R,7R)-7-[3-(4-methoxyphenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOc1ccc(CCC(=O)N[C@@H]2C(=O)N3C(C(=O)OCc4ccccc4)=C(C)CS[C@H]23)cc1
InChIInChI=1S/C25H26N2O5S/c1-16-15-33-24-21(26-20(28)13-10-17-8-11-19(31-2)12-9-17)23(29)27(24)22(16)25(30)32-14-18-6-4-3-5-7-18/h3-9,11-12,21,24H,10,13-15H2,1-2H3,(H,26,28)/t21-,24-/m1/s1
InChIKeyCAWBOPVLGDXECN-ZJSXRUAMSA-N
MW466.56 g/mol
LogP3.05
Rot. Bonds8

About benzyl (6R,7R)-7-[3-(4-methoxyphenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzyl (6R,7R)-7-[3-(4-methoxyphenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 90148172) has the molecular formula C25H26N2O5S and a molecular weight of 466.56 g/mol. Its IUPAC name is benzyl (6R,7R)-7-[3-(4-methoxyphenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namebenzyl (6R,7R)-7-[3-(4-methoxyphenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID90148172
Molecular FormulaC25H26N2O5S
Molecular Weight466.56 g/mol
Exact Mass466.16
IUPAC Namebenzyl (6R,7R)-7-[3-(4-methoxyphenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOc1ccc(CCC(=O)N[C@@H]2C(=O)N3C(C(=O)OCc4ccccc4)=C(C)CS[C@H]23)cc1
InChIInChI=1S/C25H26N2O5S/c1-16-15-33-24-21(26-20(28)13-10-17-8-11-19(31-2)12-9-17)23(29)27(24)22(16)25(30)32-14-18-6-4-3-5-7-18/h3-9,11-12,21,24H,10,13-15H2,1-2H3,(H,26,28)/t21-,24-/m1/s1
InChIKeyCAWBOPVLGDXECN-ZJSXRUAMSA-N
XLogP3.05
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl (6R,7R)-7-[3-(4-methoxyphenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of benzyl (6R,7R)-7-[3-(4-methoxyphenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 90148172) is benzyl (6R,7R)-7-[3-(4-methoxyphenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for benzyl (6R,7R)-7-[3-(4-methoxyphenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for benzyl (6R,7R)-7-[3-(4-methoxyphenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COc1ccc(CCC(=O)N[C@@H]2C(=O)N3C(C(=O)OCc4ccccc4)=C(C)CS[C@H]23)cc1.
What is the InChIKey of benzyl (6R,7R)-7-[3-(4-methoxyphenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is CAWBOPVLGDXECN-ZJSXRUAMSA-N. The full InChI is InChI=1S/C25H26N2O5S/c1-16-15-33-24-21(26-20(28)13-10-17-8-11-19(31-2)12-9-17)23(29)27(24)22(16)25(30)32-14-18-6-4-3-5-7-18/h3-9,11-12,21,24H,10,13-15H2,1-2H3,(H,26,28)/t21-,24-/m1/s1.
What are the key properties of benzyl (6R,7R)-7-[3-(4-methoxyphenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
benzyl (6R,7R)-7-[3-(4-methoxyphenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 466.56 g/mol, XLogP of 3.05, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (6R,7R)-7-[3-(4-methoxyphenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 90148172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).