3-(acetyloxymethyl)-8-oxo-7-[[2-(piperidine-1-carbonylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C18H23N3O7S2 — CID 3006698

IUPAC3-(acetyloxymethyl)-8-oxo-7-[[2-(piperidine-1-carbonylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)CSC(=O)N3CCCCC3)C2SC1
InChIInChI=1S/C18H23N3O7S2/c1-10(22)28-7-11-8-29-16-13(15(24)21(16)14(11)17(25)26)19-12(23)9-30-18(27)20-5-3-2-4-6-20/h13,16H,2-9H2,1H3,(H,19,23)(H,25,26)
InChIKeyXFPLLGSGBYEHSP-UHFFFAOYSA-N
MW457.53 g/mol
LogP0.63
Rot. Bonds6

About 3-(acetyloxymethyl)-8-oxo-7-[[2-(piperidine-1-carbonylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

3-(acetyloxymethyl)-8-oxo-7-[[2-(piperidine-1-carbonylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 3006698) has the molecular formula C18H23N3O7S2 and a molecular weight of 457.53 g/mol. Its IUPAC name is 3-(acetyloxymethyl)-8-oxo-7-[[2-(piperidine-1-carbonylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(acetyloxymethyl)-8-oxo-7-[[2-(piperidine-1-carbonylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID3006698
Molecular FormulaC18H23N3O7S2
Molecular Weight457.53 g/mol
Exact Mass457.10
IUPAC Name3-(acetyloxymethyl)-8-oxo-7-[[2-(piperidine-1-carbonylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)CSC(=O)N3CCCCC3)C2SC1
InChIInChI=1S/C18H23N3O7S2/c1-10(22)28-7-11-8-29-16-13(15(24)21(16)14(11)17(25)26)19-12(23)9-30-18(27)20-5-3-2-4-6-20/h13,16H,2-9H2,1H3,(H,19,23)(H,25,26)
InChIKeyXFPLLGSGBYEHSP-UHFFFAOYSA-N
XLogP0.63
TPSA133.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(acetyloxymethyl)-8-oxo-7-[[2-(piperidine-1-carbonylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of 3-(acetyloxymethyl)-8-oxo-7-[[2-(piperidine-1-carbonylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 3006698) is 3-(acetyloxymethyl)-8-oxo-7-[[2-(piperidine-1-carbonylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for 3-(acetyloxymethyl)-8-oxo-7-[[2-(piperidine-1-carbonylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for 3-(acetyloxymethyl)-8-oxo-7-[[2-(piperidine-1-carbonylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)CSC(=O)N3CCCCC3)C2SC1.
What is the InChIKey of 3-(acetyloxymethyl)-8-oxo-7-[[2-(piperidine-1-carbonylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is XFPLLGSGBYEHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O7S2/c1-10(22)28-7-11-8-29-16-13(15(24)21(16)14(11)17(25)26)19-12(23)9-30-18(27)20-5-3-2-4-6-20/h13,16H,2-9H2,1H3,(H,19,23)(H,25,26).
What are the key properties of 3-(acetyloxymethyl)-8-oxo-7-[[2-(piperidine-1-carbonylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
3-(acetyloxymethyl)-8-oxo-7-[[2-(piperidine-1-carbonylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 457.53 g/mol, XLogP of 0.63, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(acetyloxymethyl)-8-oxo-7-[[2-(piperidine-1-carbonylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 3006698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).