(6S)-7-[[2-(5-amino-1,2,4-oxadiazol-3-yl)-2-(methylcarbamoyloxyimino)acetyl]amino]-3-(furo[3,2-c]pyridin-5-ium-5-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C21H19N8O8S+ — CID 54256291

About (6S)-7-[[2-(5-amino-1,2,4-oxadiazol-3-yl)-2-(methylcarbamoyloxyimino)acetyl]amino]-3-(furo[3,2-c]pyridin-5-ium-5-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[[2-(5-amino-1,2,4-oxadiazol-3-yl)-2-(methylcarbamoyloxyimino)acetyl]amino]-3-(furo[3,2-c]pyridin-5-ium-5-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54256291) has the molecular formula C21H19N8O8S+ and a molecular weight of 543.50 g/mol. Its IUPAC name is (6S)-7-[[2-(5-amino-1,2,4-oxadiazol-3-yl)-2-(methylcarbamoyloxyimino)acetyl]amino]-3-(furo[3,2-c]pyridin-5-ium-5-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-7-[[2-(5-amino-1,2,4-oxadiazol-3-yl)-2-(methylcarbamoyloxyimino)acetyl]amino]-3-(furo[3,2-c]pyridin-5-ium-5-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54256291
• Molecular Formula: C21H19N8O8S+
• Molecular Weight: 543.50 g/mol
• Exact Mass: 543.10
• IUPAC Name: (6S)-7-[[2-(5-amino-1,2,4-oxadiazol-3-yl)-2-(methylcarbamoyloxyimino)acetyl]amino]-3-(furo[3,2-c]pyridin-5-ium-5-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CNC(=O)ON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C[n+]3ccc4occc4c3)CS[C@@H]12)c1noc(N)n1
• InChI: InChI=1S/C21H18N8O8S/c1-23-21(34)37-26-12(15-25-20(22)36-27-15)16(30)24-13-17(31)29-14(19(32)33)10(8-38-18(13)29)7-28-4-2-11-9(6-28)3-5-35-11/h2-6,13,18H,7-8H2,1H3,(H4-,22,23,24,25,27,30,32,33,34)/p+1/t13?,18-/m0/s1
• InChIKey: RAHQVPPSULYRPT-UWBLVGDVSA-O
• XLogP: -0.82
• TPSA: 219.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.50
LogP ≤ 5	-0.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[2-(5-amino-1,2,4-oxadiazol-3-yl)-2-(methylcarbamoyloxyimino)acetyl]amino]-3-(furo[3,2-c]pyridin-5-ium-5-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-7-[[2-(5-amino-1,2,4-oxadiazol-3-yl)-2-(methylcarbamoyloxyimino)acetyl]amino]-3-(furo[3,2-c]pyridin-5-ium-5-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54256291) is (6S)-7-[[2-(5-amino-1,2,4-oxadiazol-3-yl)-2-(methylcarbamoyloxyimino)acetyl]amino]-3-(furo[3,2-c]pyridin-5-ium-5-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-7-[[2-(5-amino-1,2,4-oxadiazol-3-yl)-2-(methylcarbamoyloxyimino)acetyl]amino]-3-(furo[3,2-c]pyridin-5-ium-5-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-7-[[2-(5-amino-1,2,4-oxadiazol-3-yl)-2-(methylcarbamoyloxyimino)acetyl]amino]-3-(furo[3,2-c]pyridin-5-ium-5-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CNC(=O)ON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C[n+]3ccc4occc4c3)CS[C@@H]12)c1noc(N)n1.

What is the InChIKey of (6S)-7-[[2-(5-amino-1,2,4-oxadiazol-3-yl)-2-(methylcarbamoyloxyimino)acetyl]amino]-3-(furo[3,2-c]pyridin-5-ium-5-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is RAHQVPPSULYRPT-UWBLVGDVSA-O. The full InChI is InChI=1S/C21H18N8O8S/c1-23-21(34)37-26-12(15-25-20(22)36-27-15)16(30)24-13-17(31)29-14(19(32)33)10(8-38-18(13)29)7-28-4-2-11-9(6-28)3-5-35-11/h2-6,13,18H,7-8H2,1H3,(H4-,22,23,24,25,27,30,32,33,34)/p+1/t13?,18-/m0/s1.

What are the key properties of (6S)-7-[[2-(5-amino-1,2,4-oxadiazol-3-yl)-2-(methylcarbamoyloxyimino)acetyl]amino]-3-(furo[3,2-c]pyridin-5-ium-5-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-7-[[2-(5-amino-1,2,4-oxadiazol-3-yl)-2-(methylcarbamoyloxyimino)acetyl]amino]-3-(furo[3,2-c]pyridin-5-ium-5-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 543.50 g/mol, XLogP of -0.82, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[2-(5-amino-1,2,4-oxadiazol-3-yl)-2-(methylcarbamoyloxyimino)acetyl]amino]-3-(furo[3,2-c]pyridin-5-ium-5-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54256291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).