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

C17H21N3O7S2 — CID 3006699

IUPAC3-(acetyloxymethyl)-8-oxo-7-[[2-(pyrrolidine-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)N3CCCC3)C2SC1
InChIInChI=1S/C17H21N3O7S2/c1-9(21)27-6-10-7-28-15-12(14(23)20(15)13(10)16(24)25)18-11(22)8-29-17(26)19-4-2-3-5-19/h12,15H,2-8H2,1H3,(H,18,22)(H,24,25)
InChIKeyZRENWSLKHRTETI-UHFFFAOYSA-N
MW443.50 g/mol
LogP0.24
Rot. Bonds6

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

3-(acetyloxymethyl)-8-oxo-7-[[2-(pyrrolidine-1-carbonylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 3006699) has the molecular formula C17H21N3O7S2 and a molecular weight of 443.50 g/mol. Its IUPAC name is 3-(acetyloxymethyl)-8-oxo-7-[[2-(pyrrolidine-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-(pyrrolidine-1-carbonylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID3006699
Molecular FormulaC17H21N3O7S2
Molecular Weight443.50 g/mol
Exact Mass443.08
IUPAC Name3-(acetyloxymethyl)-8-oxo-7-[[2-(pyrrolidine-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)N3CCCC3)C2SC1
InChIInChI=1S/C17H21N3O7S2/c1-9(21)27-6-10-7-28-15-12(14(23)20(15)13(10)16(24)25)18-11(22)8-29-17(26)19-4-2-3-5-19/h12,15H,2-8H2,1H3,(H,18,22)(H,24,25)
InChIKeyZRENWSLKHRTETI-UHFFFAOYSA-N
XLogP0.24
TPSA133.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 50.24
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-(pyrrolidine-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-(pyrrolidine-1-carbonylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 3006699) is 3-(acetyloxymethyl)-8-oxo-7-[[2-(pyrrolidine-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-(pyrrolidine-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-(pyrrolidine-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)N3CCCC3)C2SC1.
What is the InChIKey of 3-(acetyloxymethyl)-8-oxo-7-[[2-(pyrrolidine-1-carbonylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is ZRENWSLKHRTETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O7S2/c1-9(21)27-6-10-7-28-15-12(14(23)20(15)13(10)16(24)25)18-11(22)8-29-17(26)19-4-2-3-5-19/h12,15H,2-8H2,1H3,(H,18,22)(H,24,25).
What are the key properties of 3-(acetyloxymethyl)-8-oxo-7-[[2-(pyrrolidine-1-carbonylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
3-(acetyloxymethyl)-8-oxo-7-[[2-(pyrrolidine-1-carbonylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 443.50 g/mol, XLogP of 0.24, 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-(pyrrolidine-1-carbonylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 3006699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).