(6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(carboxymethoxyimino)-2-oxopropyl]-3-[[1-[(4-carbamimidoyl-2-fluorophenyl)methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C29H26FN9O7S2 — CID 172920323

About (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(carboxymethoxyimino)-2-oxopropyl]-3-[[1-[(4-carbamimidoyl-2-fluorophenyl)methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(carboxymethoxyimino)-2-oxopropyl]-3-[[1-[(4-carbamimidoyl-2-fluorophenyl)methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 172920323) has the molecular formula C29H26FN9O7S2 and a molecular weight of 695.72 g/mol. Its IUPAC name is (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(carboxymethoxyimino)-2-oxopropyl]-3-[[1-[(4-carbamimidoyl-2-fluorophenyl)methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(carboxymethoxyimino)-2-oxopropyl]-3-[[1-[(4-carbamimidoyl-2-fluorophenyl)methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 172920323
• Molecular Formula: C29H26FN9O7S2
• Molecular Weight: 695.72 g/mol
• Exact Mass: 695.14
• IUPAC Name: (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(carboxymethoxyimino)-2-oxopropyl]-3-[[1-[(4-carbamimidoyl-2-fluorophenyl)methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: [H]/N=C(\N)c1ccc(C[n+]2ccn3c2ccn3CC2=C(C(=O)[O-])N3C(=O)[C@@H](CC(=O)/C(=N\OCC(=O)O)c4csc(N)n4)[C@H]3SC2)c(F)c1
• InChI: InChI=1S/C29H26FN9O7S2/c30-18-7-14(25(31)32)1-2-15(18)9-36-5-6-38-21(36)3-4-37(38)10-16-12-47-27-17(26(43)39(27)24(16)28(44)45)8-20(40)23(35-46-11-22(41)42)19-13-48-29(33)34-19/h1-7,13,17,27H,8-12H2,(H6-,31,32,33,34,41,42,44,45)/b35-23-/t17-,27-/m1/s1
• InChIKey: AIYVKVQIXAOTSL-BZXIGCLCSA-N
• XLogP: -0.46
• TPSA: 238.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.72
LogP ≤ 5	-0.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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-(2-amino-1,3-thiazol-4-yl)-3-(carboxymethoxyimino)-2-oxopropyl]-3-[[1-[(4-carbamimidoyl-2-fluorophenyl)methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(carboxymethoxyimino)-2-oxopropyl]-3-[[1-[(4-carbamimidoyl-2-fluorophenyl)methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 172920323) is (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(carboxymethoxyimino)-2-oxopropyl]-3-[[1-[(4-carbamimidoyl-2-fluorophenyl)methyl]imidazo[1,2-b]pyrazol-1-ium-5-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-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(carboxymethoxyimino)-2-oxopropyl]-3-[[1-[(4-carbamimidoyl-2-fluorophenyl)methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(carboxymethoxyimino)-2-oxopropyl]-3-[[1-[(4-carbamimidoyl-2-fluorophenyl)methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is [H]/N=C(\N)c1ccc(C[n+]2ccn3c2ccn3CC2=C(C(=O)[O-])N3C(=O)[C@@H](CC(=O)/C(=N\OCC(=O)O)c4csc(N)n4)[C@H]3SC2)c(F)c1.

What is the InChIKey of (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(carboxymethoxyimino)-2-oxopropyl]-3-[[1-[(4-carbamimidoyl-2-fluorophenyl)methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is AIYVKVQIXAOTSL-BZXIGCLCSA-N. The full InChI is InChI=1S/C29H26FN9O7S2/c30-18-7-14(25(31)32)1-2-15(18)9-36-5-6-38-21(36)3-4-37(38)10-16-12-47-27-17(26(43)39(27)24(16)28(44)45)8-20(40)23(35-46-11-22(41)42)19-13-48-29(33)34-19/h1-7,13,17,27H,8-12H2,(H6-,31,32,33,34,41,42,44,45)/b35-23-/t17-,27-/m1/s1.

What are the key properties of (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(carboxymethoxyimino)-2-oxopropyl]-3-[[1-[(4-carbamimidoyl-2-fluorophenyl)methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(carboxymethoxyimino)-2-oxopropyl]-3-[[1-[(4-carbamimidoyl-2-fluorophenyl)methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 695.72 g/mol, XLogP of -0.46, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(carboxymethoxyimino)-2-oxopropyl]-3-[[1-[(4-carbamimidoyl-2-fluorophenyl)methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 172920323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).