(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[2-chloro-6-fluoro-4-(pyrrolidin-1-ylcarbamoyl)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-carboxylic acid

C33H32ClFN9O6S2+ — CID 129204601

About (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[2-chloro-6-fluoro-4-(pyrrolidin-1-ylcarbamoyl)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-carboxylic acid

(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[2-chloro-6-fluoro-4-(pyrrolidin-1-ylcarbamoyl)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-carboxylic acid (PubChem CID 129204601) has the molecular formula C33H32ClFN9O6S2+ and a molecular weight of 769.26 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[2-chloro-6-fluoro-4-(pyrrolidin-1-ylcarbamoyl)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-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[2-chloro-6-fluoro-4-(pyrrolidin-1-ylcarbamoyl)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-carboxylic acid
• PubChem CID: 129204601
• Molecular Formula: C33H32ClFN9O6S2+
• Molecular Weight: 769.26 g/mol
• Exact Mass: 768.16
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[2-chloro-6-fluoro-4-(pyrrolidin-1-ylcarbamoyl)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-carboxylic acid
• SMILES: CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3cccc4c3ccn4Cc3c(F)cc(C(=O)NN4CCCC4)cc3Cl)CS[C@H]12)c1csc(N)n1
• InChI: InChI=1S/C33H31ClFN9O6S2/c1-50-40-25(22-16-52-33(36)37-22)29(46)38-26-30(47)44-27(32(48)49)18(15-51-31(26)44)13-41-7-4-5-23-24(41)6-10-42(23)14-19-20(34)11-17(12-21(19)35)28(45)39-43-8-2-3-9-43/h4-7,10-12,16,26,31H,2-3,8-9,13-15H2,1H3,(H4-,36,37,38,39,45,46,48,49)/p+1/b40-25-/t26-,31-/m1/s1
• InChIKey: QCDAYIWDRVBKEV-YITPLIIQSA-O
• XLogP: 2.34
• TPSA: 188.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.26
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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-chloro-6-fluoro-4-(pyrrolidin-1-ylcarbamoyl)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-carboxylic acid?

The IUPAC name of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[2-chloro-6-fluoro-4-(pyrrolidin-1-ylcarbamoyl)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-carboxylic acid (CID 129204601) is (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[2-chloro-6-fluoro-4-(pyrrolidin-1-ylcarbamoyl)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-carboxylic acid.

What is the SMILES notation for (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[2-chloro-6-fluoro-4-(pyrrolidin-1-ylcarbamoyl)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-carboxylic acid?

The canonical SMILES for (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[2-chloro-6-fluoro-4-(pyrrolidin-1-ylcarbamoyl)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-carboxylic acid is CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3cccc4c3ccn4Cc3c(F)cc(C(=O)NN4CCCC4)cc3Cl)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-chloro-6-fluoro-4-(pyrrolidin-1-ylcarbamoyl)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-carboxylic acid?

The InChIKey is QCDAYIWDRVBKEV-YITPLIIQSA-O. The full InChI is InChI=1S/C33H31ClFN9O6S2/c1-50-40-25(22-16-52-33(36)37-22)29(46)38-26-30(47)44-27(32(48)49)18(15-51-31(26)44)13-41-7-4-5-23-24(41)6-10-42(23)14-19-20(34)11-17(12-21(19)35)28(45)39-43-8-2-3-9-43/h4-7,10-12,16,26,31H,2-3,8-9,13-15H2,1H3,(H4-,36,37,38,39,45,46,48,49)/p+1/b40-25-/t26-,31-/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-chloro-6-fluoro-4-(pyrrolidin-1-ylcarbamoyl)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-carboxylic acid?

(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[2-chloro-6-fluoro-4-(pyrrolidin-1-ylcarbamoyl)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-carboxylic acid has a molecular weight of 769.26 g/mol, XLogP of 2.34, 11 rotatable bonds, 4 hydrogen bond donors, and 12 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-chloro-6-fluoro-4-(pyrrolidin-1-ylcarbamoyl)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-carboxylic acid is sourced from PubChem (CID 129204601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).