(6R)-7-[[2-(2-amino-1,3-oxazol-4-yl)-2-(phenylcarbamoyloxyimino)acetyl]amino]-3-(furo[3,2-b]pyridin-4-ium-4-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C27H22N7O8S+ — CID 154416503

About (6R)-7-[[2-(2-amino-1,3-oxazol-4-yl)-2-(phenylcarbamoyloxyimino)acetyl]amino]-3-(furo[3,2-b]pyridin-4-ium-4-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[[2-(2-amino-1,3-oxazol-4-yl)-2-(phenylcarbamoyloxyimino)acetyl]amino]-3-(furo[3,2-b]pyridin-4-ium-4-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 154416503) has the molecular formula C27H22N7O8S+ and a molecular weight of 604.58 g/mol. Its IUPAC name is (6R)-7-[[2-(2-amino-1,3-oxazol-4-yl)-2-(phenylcarbamoyloxyimino)acetyl]amino]-3-(furo[3,2-b]pyridin-4-ium-4-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[2-(2-amino-1,3-oxazol-4-yl)-2-(phenylcarbamoyloxyimino)acetyl]amino]-3-(furo[3,2-b]pyridin-4-ium-4-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 154416503
• Molecular Formula: C27H22N7O8S+
• Molecular Weight: 604.58 g/mol
• Exact Mass: 604.12
• IUPAC Name: (6R)-7-[[2-(2-amino-1,3-oxazol-4-yl)-2-(phenylcarbamoyloxyimino)acetyl]amino]-3-(furo[3,2-b]pyridin-4-ium-4-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Nc1nc(C(=NOC(=O)Nc2ccccc2)C(=O)NC2C(=O)N3C(C(=O)O)=C(C[n+]4cccc5occc54)CS[C@H]23)co1
• InChI: InChI=1S/C27H21N7O8S/c28-26-30-16(12-41-26)19(32-42-27(39)29-15-5-2-1-3-6-15)22(35)31-20-23(36)34-21(25(37)38)14(13-43-24(20)34)11-33-9-4-7-18-17(33)8-10-40-18/h1-10,12,20,24H,11,13H2,(H4-,28,29,30,31,35,37,38,39)/p+1/t20?,24-/m1/s1
• InChIKey: NDLYQUNJOVHJBU-PIFIWZBESA-O
• XLogP: 1.68
• TPSA: 206.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.58
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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 (6R)-7-[[2-(2-amino-1,3-oxazol-4-yl)-2-(phenylcarbamoyloxyimino)acetyl]amino]-3-(furo[3,2-b]pyridin-4-ium-4-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-7-[[2-(2-amino-1,3-oxazol-4-yl)-2-(phenylcarbamoyloxyimino)acetyl]amino]-3-(furo[3,2-b]pyridin-4-ium-4-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 154416503) is (6R)-7-[[2-(2-amino-1,3-oxazol-4-yl)-2-(phenylcarbamoyloxyimino)acetyl]amino]-3-(furo[3,2-b]pyridin-4-ium-4-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R)-7-[[2-(2-amino-1,3-oxazol-4-yl)-2-(phenylcarbamoyloxyimino)acetyl]amino]-3-(furo[3,2-b]pyridin-4-ium-4-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Nc1nc(C(=NOC(=O)Nc2ccccc2)C(=O)NC2C(=O)N3C(C(=O)O)=C(C[n+]4cccc5occc54)CS[C@H]23)co1.

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

The InChIKey is NDLYQUNJOVHJBU-PIFIWZBESA-O. The full InChI is InChI=1S/C27H21N7O8S/c28-26-30-16(12-41-26)19(32-42-27(39)29-15-5-2-1-3-6-15)22(35)31-20-23(36)34-21(25(37)38)14(13-43-24(20)34)11-33-9-4-7-18-17(33)8-10-40-18/h1-10,12,20,24H,11,13H2,(H4-,28,29,30,31,35,37,38,39)/p+1/t20?,24-/m1/s1.

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

(6R)-7-[[2-(2-amino-1,3-oxazol-4-yl)-2-(phenylcarbamoyloxyimino)acetyl]amino]-3-(furo[3,2-b]pyridin-4-ium-4-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 604.58 g/mol, XLogP of 1.68, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-(2-amino-1,3-oxazol-4-yl)-2-(phenylcarbamoyloxyimino)acetyl]amino]-3-(furo[3,2-b]pyridin-4-ium-4-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 154416503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).