(6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[[2-fluoro-4-(N'-piperidin-3-ylcarbamimidoyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C34H36FN10O5S2+ — CID 172921966

About (6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[[2-fluoro-4-(N'-piperidin-3-ylcarbamimidoyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[[2-fluoro-4-(N'-piperidin-3-ylcarbamimidoyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 172921966) has the molecular formula C34H36FN10O5S2+ and a molecular weight of 747.86 g/mol. Its IUPAC name is (6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[[2-fluoro-4-(N'-piperidin-3-ylcarbamimidoyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[[2-fluoro-4-(N'-piperidin-3-ylcarbamimidoyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 172921966
• Molecular Formula: C34H36FN10O5S2+
• Molecular Weight: 747.86 g/mol
• Exact Mass: 747.23
• IUPAC Name: (6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[[2-fluoro-4-(N'-piperidin-3-ylcarbamimidoyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CO/N=C(\C(=O)C[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccc4ccn(Cc5ccc(/C(N)=N/C6CCCNC6)cc5F)c4c3)CS[C@H]12)c1nsc(N)n1
• InChI: InChI=1S/C34H35FN10O5S2/c1-50-41-27(30-40-34(37)52-42-30)26(46)12-23-31(47)45-28(33(48)49)21(17-51-32(23)45)14-43-9-6-18-7-10-44(25(18)16-43)15-20-5-4-19(11-24(20)35)29(36)39-22-3-2-8-38-13-22/h4-7,9-11,16,22-23,32,38H,2-3,8,12-15,17H2,1H3,(H4-,36,37,39,40,42,48,49)/p+1/b41-27+/t22?,23-,32-/m1/s1
• InChIKey: LYYMWQNFLHZXHZ-ZRELNWCKSA-O
• XLogP: 1.89
• TPSA: 207.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.86
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_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,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[[2-fluoro-4-(N'-piperidin-3-ylcarbamimidoyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[[2-fluoro-4-(N'-piperidin-3-ylcarbamimidoyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 172921966) is (6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[[2-fluoro-4-(N'-piperidin-3-ylcarbamimidoyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[[2-fluoro-4-(N'-piperidin-3-ylcarbamimidoyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[[2-fluoro-4-(N'-piperidin-3-ylcarbamimidoyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CO/N=C(\C(=O)C[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccc4ccn(Cc5ccc(/C(N)=N/C6CCCNC6)cc5F)c4c3)CS[C@H]12)c1nsc(N)n1.

What is the InChIKey of (6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[[2-fluoro-4-(N'-piperidin-3-ylcarbamimidoyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is LYYMWQNFLHZXHZ-ZRELNWCKSA-O. The full InChI is InChI=1S/C34H35FN10O5S2/c1-50-41-27(30-40-34(37)52-42-30)26(46)12-23-31(47)45-28(33(48)49)21(17-51-32(23)45)14-43-9-6-18-7-10-44(25(18)16-43)15-20-5-4-19(11-24(20)35)29(36)39-22-3-2-8-38-13-22/h4-7,9-11,16,22-23,32,38H,2-3,8,12-15,17H2,1H3,(H4-,36,37,39,40,42,48,49)/p+1/b41-27+/t22?,23-,32-/m1/s1.

What are the key properties of (6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[[2-fluoro-4-(N'-piperidin-3-ylcarbamimidoyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[[2-fluoro-4-(N'-piperidin-3-ylcarbamimidoyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 747.86 g/mol, XLogP of 1.89, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[[2-fluoro-4-(N'-piperidin-3-ylcarbamimidoyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 172921966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).