(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[(4-carbamimidoyl-2-chloro-6-fluorophenyl)methyl]pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C31H28ClFN10O7S2 — CID 129204147

About (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[(4-carbamimidoyl-2-chloro-6-fluorophenyl)methyl]pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[(4-carbamimidoyl-2-chloro-6-fluorophenyl)methyl]pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 129204147) has the molecular formula C31H28ClFN10O7S2 and a molecular weight of 771.21 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[(4-carbamimidoyl-2-chloro-6-fluorophenyl)methyl]pyrrolo[2,3-c]pyridin-6-ium-6-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-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[(4-carbamimidoyl-2-chloro-6-fluorophenyl)methyl]pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 129204147
• Molecular Formula: C31H28ClFN10O7S2
• Molecular Weight: 771.21 g/mol
• Exact Mass: 770.13
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[(4-carbamimidoyl-2-chloro-6-fluorophenyl)methyl]pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: [H]/N=C(\N)c1cc(F)c(Cn2ccc3cc[n+](CC4=C(C(=O)[O-])N5C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c6nsc(N)n6)[C@H]5SC4)cc32)c(Cl)c1
• InChI: InChI=1S/C31H28ClFN10O7S2/c1-31(2,29(48)49)50-39-20(24-38-30(36)52-40-24)25(44)37-21-26(45)43-22(28(46)47)15(12-51-27(21)43)9-41-5-3-13-4-6-42(19(13)11-41)10-16-17(32)7-14(23(34)35)8-18(16)33/h3-8,11,21,27H,9-10,12H2,1-2H3,(H7-,34,35,36,37,38,40,44,46,47,48,49)/b39-20-/t21-,27-/m1/s1
• InChIKey: OXWUJZLUSPPFQJ-FPWRHEHVSA-N
• XLogP: 0.18
• TPSA: 258.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.21
LogP ≤ 5	0.18
H-Bond Donors ≤ 5	5
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-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[(4-carbamimidoyl-2-chloro-6-fluorophenyl)methyl]pyrrolo[2,3-c]pyridin-6-ium-6-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-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[(4-carbamimidoyl-2-chloro-6-fluorophenyl)methyl]pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 129204147) is (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[(4-carbamimidoyl-2-chloro-6-fluorophenyl)methyl]pyrrolo[2,3-c]pyridin-6-ium-6-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-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[(4-carbamimidoyl-2-chloro-6-fluorophenyl)methyl]pyrrolo[2,3-c]pyridin-6-ium-6-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-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[(4-carbamimidoyl-2-chloro-6-fluorophenyl)methyl]pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is [H]/N=C(\N)c1cc(F)c(Cn2ccc3cc[n+](CC4=C(C(=O)[O-])N5C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c6nsc(N)n6)[C@H]5SC4)cc32)c(Cl)c1.

What is the InChIKey of (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[(4-carbamimidoyl-2-chloro-6-fluorophenyl)methyl]pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is OXWUJZLUSPPFQJ-FPWRHEHVSA-N. The full InChI is InChI=1S/C31H28ClFN10O7S2/c1-31(2,29(48)49)50-39-20(24-38-30(36)52-40-24)25(44)37-21-26(45)43-22(28(46)47)15(12-51-27(21)43)9-41-5-3-13-4-6-42(19(13)11-41)10-16-17(32)7-14(23(34)35)8-18(16)33/h3-8,11,21,27H,9-10,12H2,1-2H3,(H7-,34,35,36,37,38,40,44,46,47,48,49)/b39-20-/t21-,27-/m1/s1.

What are the key properties of (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[(4-carbamimidoyl-2-chloro-6-fluorophenyl)methyl]pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[(4-carbamimidoyl-2-chloro-6-fluorophenyl)methyl]pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 771.21 g/mol, XLogP of 0.18, 12 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[(4-carbamimidoyl-2-chloro-6-fluorophenyl)methyl]pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 129204147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).