[(6R)-2-[[[(6R)-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]methylcarbamoylamino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate

C21H26N4O7S2 — CID 22808288

About [(6R)-2-[[[(6R)-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]methylcarbamoylamino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate

[(6R)-2-[[[(6R)-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]methylcarbamoylamino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate (PubChem CID 22808288) has the molecular formula C21H26N4O7S2 and a molecular weight of 510.59 g/mol. Its IUPAC name is [(6R)-2-[[[(6R)-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]methylcarbamoylamino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate.

Molecular Properties

• Compound Name: [(6R)-2-[[[(6R)-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]methylcarbamoylamino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate
• PubChem CID: 22808288
• Molecular Formula: C21H26N4O7S2
• Molecular Weight: 510.59 g/mol
• Exact Mass: 510.12
• IUPAC Name: [(6R)-2-[[[(6R)-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]methylcarbamoylamino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate
• SMILES: CC(=O)OCC1=C(CNC(=O)NCC2=C(COC(C)=O)CS[C@@H]3CC(=O)N23)N2C(=O)C[C@H]2SC1
• InChI: InChI=1S/C21H26N4O7S2/c1-11(26)31-7-13-9-33-19-3-17(28)24(19)15(13)5-22-21(30)23-6-16-14(8-32-12(2)27)10-34-20-4-18(29)25(16)20/h19-20H,3-10H2,1-2H3,(H2,22,23,30)/t19-,20-/m1/s1
• InChIKey: DNFDJDJDNXJDFY-WOJBJXKFSA-N
• XLogP: 0.53
• TPSA: 134.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.59
LogP ≤ 5	0.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(6R)-2-[[[(6R)-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]methylcarbamoylamino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate?

The IUPAC name of [(6R)-2-[[[(6R)-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]methylcarbamoylamino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate (CID 22808288) is [(6R)-2-[[[(6R)-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]methylcarbamoylamino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate.

What is the SMILES notation for [(6R)-2-[[[(6R)-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]methylcarbamoylamino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate?

The canonical SMILES for [(6R)-2-[[[(6R)-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]methylcarbamoylamino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate is CC(=O)OCC1=C(CNC(=O)NCC2=C(COC(C)=O)CS[C@@H]3CC(=O)N23)N2C(=O)C[C@H]2SC1.

What is the InChIKey of [(6R)-2-[[[(6R)-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]methylcarbamoylamino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate?

The InChIKey is DNFDJDJDNXJDFY-WOJBJXKFSA-N. The full InChI is InChI=1S/C21H26N4O7S2/c1-11(26)31-7-13-9-33-19-3-17(28)24(19)15(13)5-22-21(30)23-6-16-14(8-32-12(2)27)10-34-20-4-18(29)25(16)20/h19-20H,3-10H2,1-2H3,(H2,22,23,30)/t19-,20-/m1/s1.

What are the key properties of [(6R)-2-[[[(6R)-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]methylcarbamoylamino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate?

[(6R)-2-[[[(6R)-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]methylcarbamoylamino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate has a molecular weight of 510.59 g/mol, XLogP of 0.53, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(6R)-2-[[[(6R)-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]methylcarbamoylamino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate is sourced from PubChem (CID 22808288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).