(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[2-fluoro-4-[(Z)-N'-(oxan-4-yloxy)carbamimidoyl]phenyl]methyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C34H34FN9O7S2 — CID 129204570

About (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[2-fluoro-4-[(Z)-N'-(oxan-4-yloxy)carbamimidoyl]phenyl]methyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[2-fluoro-4-[(Z)-N'-(oxan-4-yloxy)carbamimidoyl]phenyl]methyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 129204570) has the molecular formula C34H34FN9O7S2 and a molecular weight of 763.83 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[2-fluoro-4-[(Z)-N'-(oxan-4-yloxy)carbamimidoyl]phenyl]methyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[2-fluoro-4-[(Z)-N'-(oxan-4-yloxy)carbamimidoyl]phenyl]methyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 129204570
• Molecular Formula: C34H34FN9O7S2
• Molecular Weight: 763.83 g/mol
• Exact Mass: 763.20
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[2-fluoro-4-[(Z)-N'-(oxan-4-yloxy)carbamimidoyl]phenyl]methyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3ccn4Cc3ccc(/C(N)=N/OC4CCOCC4)cc3F)CS[C@H]12)c1csc(N)n1
• InChI: InChI=1S/C34H34FN9O7S2/c1-49-40-26(23-17-53-34(37)38-23)30(45)39-27-31(46)44-28(33(47)48)20(16-52-32(27)44)15-42-9-2-3-24-25(42)6-10-43(24)14-19-5-4-18(13-22(19)35)29(36)41-51-21-7-11-50-12-8-21/h2-6,9-10,13,17,21,27,32H,7-8,11-12,14-16H2,1H3,(H5-,36,37,38,39,41,45,47,48)/b40-26-/t27-,32-/m1/s1
• InChIKey: DVFVNMCRZRALKL-VFTQUBROSA-N
• XLogP: 0.43
• TPSA: 215.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.83
LogP ≤ 5	0.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'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-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[2-fluoro-4-[(Z)-N'-(oxan-4-yloxy)carbamimidoyl]phenyl]methyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[2-fluoro-4-[(Z)-N'-(oxan-4-yloxy)carbamimidoyl]phenyl]methyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 129204570) is (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[2-fluoro-4-[(Z)-N'-(oxan-4-yloxy)carbamimidoyl]phenyl]methyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[2-fluoro-4-[(Z)-N'-(oxan-4-yloxy)carbamimidoyl]phenyl]methyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[2-fluoro-4-[(Z)-N'-(oxan-4-yloxy)carbamimidoyl]phenyl]methyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3ccn4Cc3ccc(/C(N)=N/OC4CCOCC4)cc3F)CS[C@H]12)c1csc(N)n1.

What is the InChIKey of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[2-fluoro-4-[(Z)-N'-(oxan-4-yloxy)carbamimidoyl]phenyl]methyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is DVFVNMCRZRALKL-VFTQUBROSA-N. The full InChI is InChI=1S/C34H34FN9O7S2/c1-49-40-26(23-17-53-34(37)38-23)30(45)39-27-31(46)44-28(33(47)48)20(16-52-32(27)44)15-42-9-2-3-24-25(42)6-10-43(24)14-19-5-4-18(13-22(19)35)29(36)41-51-21-7-11-50-12-8-21/h2-6,9-10,13,17,21,27,32H,7-8,11-12,14-16H2,1H3,(H5-,36,37,38,39,41,45,47,48)/b40-26-/t27-,32-/m1/s1.

What are the key properties of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[2-fluoro-4-[(Z)-N'-(oxan-4-yloxy)carbamimidoyl]phenyl]methyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[2-fluoro-4-[(Z)-N'-(oxan-4-yloxy)carbamimidoyl]phenyl]methyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 763.83 g/mol, XLogP of 0.43, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[2-fluoro-4-[(Z)-N'-(oxan-4-yloxy)carbamimidoyl]phenyl]methyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 129204570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).