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

C21H26N2O5S — CID 90148170

IUPACpropyl (6R,7R)-7-[3-(4-methoxyphenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
SMILESCCCOC(=O)C1C(C)=CS[C@@H]2[C@H](NC(=O)CCc3ccc(OC)cc3)C(=O)N12
InChIInChI=1S/C21H26N2O5S/c1-4-11-28-21(26)18-13(2)12-29-20-17(19(25)23(18)20)22-16(24)10-7-14-5-8-15(27-3)9-6-14/h5-6,8-9,12,17-18,20H,4,7,10-11H2,1-3H3,(H,22,24)/t17-,18?,20-/m1/s1
InChIKeyLXJKOGIAIJOPQZ-IMBCPYESSA-N
MW418.52 g/mol
LogP2.25
Rot. Bonds8

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

propyl (6R,7R)-7-[3-(4-methoxyphenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate (PubChem CID 90148170) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is propyl (6R,7R)-7-[3-(4-methoxyphenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate.

Molecular Properties

Compound Namepropyl (6R,7R)-7-[3-(4-methoxyphenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
PubChem CID90148170
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Namepropyl (6R,7R)-7-[3-(4-methoxyphenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
SMILESCCCOC(=O)C1C(C)=CS[C@@H]2[C@H](NC(=O)CCc3ccc(OC)cc3)C(=O)N12
InChIInChI=1S/C21H26N2O5S/c1-4-11-28-21(26)18-13(2)12-29-20-17(19(25)23(18)20)22-16(24)10-7-14-5-8-15(27-3)9-6-14/h5-6,8-9,12,17-18,20H,4,7,10-11H2,1-3H3,(H,22,24)/t17-,18?,20-/m1/s1
InChIKeyLXJKOGIAIJOPQZ-IMBCPYESSA-N
XLogP2.25
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propyl (6R,7R)-7-[3-(4-methoxyphenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?
The IUPAC name of propyl (6R,7R)-7-[3-(4-methoxyphenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate (CID 90148170) is propyl (6R,7R)-7-[3-(4-methoxyphenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate.
What is the SMILES notation for propyl (6R,7R)-7-[3-(4-methoxyphenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?
The canonical SMILES for propyl (6R,7R)-7-[3-(4-methoxyphenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate is CCCOC(=O)C1C(C)=CS[C@@H]2[C@H](NC(=O)CCc3ccc(OC)cc3)C(=O)N12.
What is the InChIKey of propyl (6R,7R)-7-[3-(4-methoxyphenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?
The InChIKey is LXJKOGIAIJOPQZ-IMBCPYESSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-4-11-28-21(26)18-13(2)12-29-20-17(19(25)23(18)20)22-16(24)10-7-14-5-8-15(27-3)9-6-14/h5-6,8-9,12,17-18,20H,4,7,10-11H2,1-3H3,(H,22,24)/t17-,18?,20-/m1/s1.
What are the key properties of propyl (6R,7R)-7-[3-(4-methoxyphenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?
propyl (6R,7R)-7-[3-(4-methoxyphenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate has a molecular weight of 418.52 g/mol, XLogP of 2.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (6R,7R)-7-[3-(4-methoxyphenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate is sourced from PubChem (CID 90148170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).