3-(carbamoyloxymethyl)-7-[[5-carboxy-5-(phenylcarbamoylamino)pentanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C22H25N5O9S — CID 20575545

About 3-(carbamoyloxymethyl)-7-[[5-carboxy-5-(phenylcarbamoylamino)pentanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

3-(carbamoyloxymethyl)-7-[[5-carboxy-5-(phenylcarbamoylamino)pentanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 20575545) has the molecular formula C22H25N5O9S and a molecular weight of 535.54 g/mol. Its IUPAC name is 3-(carbamoyloxymethyl)-7-[[5-carboxy-5-(phenylcarbamoylamino)pentanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-(carbamoyloxymethyl)-7-[[5-carboxy-5-(phenylcarbamoylamino)pentanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 20575545
• Molecular Formula: C22H25N5O9S
• Molecular Weight: 535.54 g/mol
• Exact Mass: 535.14
• IUPAC Name: 3-(carbamoyloxymethyl)-7-[[5-carboxy-5-(phenylcarbamoylamino)pentanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: NC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)CCCC(NC(=O)Nc3ccccc3)C(=O)O)C2SC1
• InChI: InChI=1S/C22H25N5O9S/c23-21(34)36-9-11-10-37-18-15(17(29)27(18)16(11)20(32)33)26-14(28)8-4-7-13(19(30)31)25-22(35)24-12-5-2-1-3-6-12/h1-3,5-6,13,15,18H,4,7-10H2,(H2,23,34)(H,26,28)(H,30,31)(H,32,33)(H2,24,25,35)
• InChIKey: AVSKLQUFFBUHBO-UHFFFAOYSA-N
• XLogP: 0.27
• TPSA: 217.46 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.54
LogP ≤ 5	0.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(carbamoyloxymethyl)-7-[[5-carboxy-5-(phenylcarbamoylamino)pentanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 3-(carbamoyloxymethyl)-7-[[5-carboxy-5-(phenylcarbamoylamino)pentanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 20575545) is 3-(carbamoyloxymethyl)-7-[[5-carboxy-5-(phenylcarbamoylamino)pentanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for 3-(carbamoyloxymethyl)-7-[[5-carboxy-5-(phenylcarbamoylamino)pentanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 3-(carbamoyloxymethyl)-7-[[5-carboxy-5-(phenylcarbamoylamino)pentanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is NC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)CCCC(NC(=O)Nc3ccccc3)C(=O)O)C2SC1.

What is the InChIKey of 3-(carbamoyloxymethyl)-7-[[5-carboxy-5-(phenylcarbamoylamino)pentanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is AVSKLQUFFBUHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O9S/c23-21(34)36-9-11-10-37-18-15(17(29)27(18)16(11)20(32)33)26-14(28)8-4-7-13(19(30)31)25-22(35)24-12-5-2-1-3-6-12/h1-3,5-6,13,15,18H,4,7-10H2,(H2,23,34)(H,26,28)(H,30,31)(H,32,33)(H2,24,25,35).

What are the key properties of 3-(carbamoyloxymethyl)-7-[[5-carboxy-5-(phenylcarbamoylamino)pentanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

3-(carbamoyloxymethyl)-7-[[5-carboxy-5-(phenylcarbamoylamino)pentanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 535.54 g/mol, XLogP of 0.27, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(carbamoyloxymethyl)-7-[[5-carboxy-5-(phenylcarbamoylamino)pentanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 20575545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).