(6R,7R)-3-[[6-(3-aminopropylamino)imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C24H28N10O5S2 — CID 139685795

About (6R,7R)-3-[[6-(3-aminopropylamino)imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6R,7R)-3-[[6-(3-aminopropylamino)imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 139685795) has the molecular formula C24H28N10O5S2 and a molecular weight of 600.69 g/mol. Its IUPAC name is (6R,7R)-3-[[6-(3-aminopropylamino)imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (6R,7R)-3-[[6-(3-aminopropylamino)imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 139685795
• Molecular Formula: C24H28N10O5S2
• Molecular Weight: 600.69 g/mol
• Exact Mass: 600.17
• IUPAC Name: (6R,7R)-3-[[6-(3-aminopropylamino)imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccn4nc(NCCCN)ccc43)CS[C@H]12)c1csc(N)n1
• InChI: InChI=1S/C24H28N10O5S2/c1-2-39-31-17(14-12-41-24(26)28-14)20(35)29-18-21(36)34-19(23(37)38)13(11-40-22(18)34)10-32-8-9-33-16(32)5-4-15(30-33)27-7-3-6-25/h4-5,8-9,12,18,22H,2-3,6-7,10-11,25H2,1H3,(H4-,26,27,28,29,30,35,37,38)/b31-17-/t18-,22-/m1/s1
• InChIKey: UPKVBJUFFRVECN-JHOKLPEGSA-N
• XLogP: -1.73
• TPSA: 209.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.69
LogP ≤ 5	-1.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-3-[[6-(3-aminopropylamino)imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (6R,7R)-3-[[6-(3-aminopropylamino)imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 139685795) is (6R,7R)-3-[[6-(3-aminopropylamino)imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (6R,7R)-3-[[6-(3-aminopropylamino)imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (6R,7R)-3-[[6-(3-aminopropylamino)imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccn4nc(NCCCN)ccc43)CS[C@H]12)c1csc(N)n1.

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

The InChIKey is UPKVBJUFFRVECN-JHOKLPEGSA-N. The full InChI is InChI=1S/C24H28N10O5S2/c1-2-39-31-17(14-12-41-24(26)28-14)20(35)29-18-21(36)34-19(23(37)38)13(11-40-22(18)34)10-32-8-9-33-16(32)5-4-15(30-33)27-7-3-6-25/h4-5,8-9,12,18,22H,2-3,6-7,10-11,25H2,1H3,(H4-,26,27,28,29,30,35,37,38)/b31-17-/t18-,22-/m1/s1.

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

(6R,7R)-3-[[6-(3-aminopropylamino)imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 600.69 g/mol, XLogP of -1.73, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-[[6-(3-aminopropylamino)imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 139685795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).