6-[4-[N'-[N'-[3-(acetyloxymethyl)-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

C29H31FN8O9S — CID 72640827

About 6-[4-[N'-[N'-[3-(acetyloxymethyl)-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

6-[4-[N'-[N'-[3-(acetyloxymethyl)-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (PubChem CID 72640827) has the molecular formula C29H31FN8O9S and a molecular weight of 686.68 g/mol. Its IUPAC name is 6-[4-[N'-[N'-[3-(acetyloxymethyl)-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid.

Molecular Properties

• Compound Name: 6-[4-[N'-[N'-[3-(acetyloxymethyl)-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
• PubChem CID: 72640827
• Molecular Formula: C29H31FN8O9S
• Molecular Weight: 686.68 g/mol
• Exact Mass: 686.19
• IUPAC Name: 6-[4-[N'-[N'-[3-(acetyloxymethyl)-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
• SMILES: CC(=O)OCC1=C(C(=O)O)N2C(=O)C(/N=C(\N)N=C(N)N3CCN(c4c(F)cc5c(=O)c(C(=O)O)cn6c5c4OCC6C)CC3)C2SC1
• InChI: InChI=1S/C29H31FN8O9S/c1-12-9-47-23-20-15(22(40)16(26(42)43)8-37(12)20)7-17(30)21(23)35-3-5-36(6-4-35)29(32)34-28(31)33-18-24(41)38-19(27(44)45)14(10-46-13(2)39)11-48-25(18)38/h7-8,12,18,25H,3-6,9-11H2,1-2H3,(H,42,43)(H,44,45)(H4,31,32,33,34)
• InChIKey: BQSKPFYTFILKNJ-UHFFFAOYSA-N
• XLogP: -0.27
• TPSA: 235.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.68
LogP ≤ 5	-0.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-[N'-[N'-[3-(acetyloxymethyl)-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

The IUPAC name of 6-[4-[N'-[N'-[3-(acetyloxymethyl)-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (CID 72640827) is 6-[4-[N'-[N'-[3-(acetyloxymethyl)-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid.

What is the SMILES notation for 6-[4-[N'-[N'-[3-(acetyloxymethyl)-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

The canonical SMILES for 6-[4-[N'-[N'-[3-(acetyloxymethyl)-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is CC(=O)OCC1=C(C(=O)O)N2C(=O)C(/N=C(\N)N=C(N)N3CCN(c4c(F)cc5c(=O)c(C(=O)O)cn6c5c4OCC6C)CC3)C2SC1.

What is the InChIKey of 6-[4-[N'-[N'-[3-(acetyloxymethyl)-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

The InChIKey is BQSKPFYTFILKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN8O9S/c1-12-9-47-23-20-15(22(40)16(26(42)43)8-37(12)20)7-17(30)21(23)35-3-5-36(6-4-35)29(32)34-28(31)33-18-24(41)38-19(27(44)45)14(10-46-13(2)39)11-48-25(18)38/h7-8,12,18,25H,3-6,9-11H2,1-2H3,(H,42,43)(H,44,45)(H4,31,32,33,34).

What are the key properties of 6-[4-[N'-[N'-[3-(acetyloxymethyl)-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

6-[4-[N'-[N'-[3-(acetyloxymethyl)-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid has a molecular weight of 686.68 g/mol, XLogP of -0.27, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[N'-[N'-[3-(acetyloxymethyl)-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is sourced from PubChem (CID 72640827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).