(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[4-(N'-cyclopropylcarbamimidoyl)thiophen-2-yl]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

C28H28N10O5S3 — CID 129204786

About (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[4-(N'-cyclopropylcarbamimidoyl)thiophen-2-yl]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-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[4-(N'-cyclopropylcarbamimidoyl)thiophen-2-yl]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 129204786) has the molecular formula C28H28N10O5S3 and a molecular weight of 680.80 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[4-(N'-cyclopropylcarbamimidoyl)thiophen-2-yl]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-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[4-(N'-cyclopropylcarbamimidoyl)thiophen-2-yl]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: 129204786
• Molecular Formula: C28H28N10O5S3
• Molecular Weight: 680.80 g/mol
• Exact Mass: 680.14
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[4-(N'-cyclopropylcarbamimidoyl)thiophen-2-yl]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: CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(Cn3ccc4n3cc[n+]4Cc3cc(/C(N)=N/C4CC4)cs3)CS[C@H]12)c1csc(N)n1
• InChI: InChI=1S/C28H28N10O5S3/c1-43-34-20(18-13-46-28(30)32-18)24(39)33-21-25(40)38-22(27(41)42)15(12-45-26(21)38)9-36-5-4-19-35(6-7-37(19)36)10-17-8-14(11-44-17)23(29)31-16-2-3-16/h4-8,11,13,16,21,26H,2-3,9-10,12H2,1H3,(H5-,29,30,31,32,33,39,41,42)/b34-20-/t21-,26-/m1/s1
• InChIKey: NLCRANBYTYDOQZ-NZWFTDJASA-N
• XLogP: -0.50
• TPSA: 201.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.80
LogP ≤ 5	-0.50
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-[[4-(N'-cyclopropylcarbamimidoyl)thiophen-2-yl]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-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[4-(N'-cyclopropylcarbamimidoyl)thiophen-2-yl]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 129204786) is (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[4-(N'-cyclopropylcarbamimidoyl)thiophen-2-yl]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-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[4-(N'-cyclopropylcarbamimidoyl)thiophen-2-yl]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-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[4-(N'-cyclopropylcarbamimidoyl)thiophen-2-yl]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 CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(Cn3ccc4n3cc[n+]4Cc3cc(/C(N)=N/C4CC4)cs3)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-[[4-(N'-cyclopropylcarbamimidoyl)thiophen-2-yl]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 NLCRANBYTYDOQZ-NZWFTDJASA-N. The full InChI is InChI=1S/C28H28N10O5S3/c1-43-34-20(18-13-46-28(30)32-18)24(39)33-21-25(40)38-22(27(41)42)15(12-45-26(21)38)9-36-5-4-19-35(6-7-37(19)36)10-17-8-14(11-44-17)23(29)31-16-2-3-16/h4-8,11,13,16,21,26H,2-3,9-10,12H2,1H3,(H5-,29,30,31,32,33,39,41,42)/b34-20-/t21-,26-/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-[[4-(N'-cyclopropylcarbamimidoyl)thiophen-2-yl]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-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[4-(N'-cyclopropylcarbamimidoyl)thiophen-2-yl]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 680.80 g/mol, XLogP of -0.50, 11 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-[[4-(N'-cyclopropylcarbamimidoyl)thiophen-2-yl]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 129204786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).