(6R,7R)-3-[[3-[(2-aminoacetyl)amino]imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C20H19N11O6S2 — CID 135679946

About (6R,7R)-3-[[3-[(2-aminoacetyl)amino]imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6R,7R)-3-[[3-[(2-aminoacetyl)amino]imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 135679946) has the molecular formula C20H19N11O6S2 and a molecular weight of 573.58 g/mol. Its IUPAC name is (6R,7R)-3-[[3-[(2-aminoacetyl)amino]imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (6R,7R)-3-[[3-[(2-aminoacetyl)amino]imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 135679946
• Molecular Formula: C20H19N11O6S2
• Molecular Weight: 573.58 g/mol
• Exact Mass: 573.10
• IUPAC Name: (6R,7R)-3-[[3-[(2-aminoacetyl)amino]imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: NCC(=O)Nc1c[n+](CC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N/O)c4nsc(N)n4)[C@H]3SC2)c2cccnn12
• InChI: InChI=1S/C20H19N11O6S2/c21-4-10(32)24-9-6-29(11-2-1-3-23-31(9)11)5-8-7-38-18-13(17(34)30(18)14(8)19(35)36)25-16(33)12(27-37)15-26-20(22)39-28-15/h1-3,6,13,18H,4-5,7,21H2,(H5-,22,23,24,25,26,28,32,33,35,36,37)/t13-,18-/m1/s1
• InChIKey: LSMRXVDTCLTWDR-FZKQIMNGSA-N
• XLogP: -3.76
• TPSA: 250.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.58
LogP ≤ 5	-3.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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-[[3-[(2-aminoacetyl)amino]imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (6R,7R)-3-[[3-[(2-aminoacetyl)amino]imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 135679946) is (6R,7R)-3-[[3-[(2-aminoacetyl)amino]imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

The canonical SMILES for (6R,7R)-3-[[3-[(2-aminoacetyl)amino]imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is NCC(=O)Nc1c[n+](CC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N/O)c4nsc(N)n4)[C@H]3SC2)c2cccnn12.

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

The InChIKey is LSMRXVDTCLTWDR-FZKQIMNGSA-N. The full InChI is InChI=1S/C20H19N11O6S2/c21-4-10(32)24-9-6-29(11-2-1-3-23-31(9)11)5-8-7-38-18-13(17(34)30(18)14(8)19(35)36)25-16(33)12(27-37)15-26-20(22)39-28-15/h1-3,6,13,18H,4-5,7,21H2,(H5-,22,23,24,25,26,28,32,33,35,36,37)/t13-,18-/m1/s1.

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

(6R,7R)-3-[[3-[(2-aminoacetyl)amino]imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 573.58 g/mol, XLogP of -3.76, 8 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-[[3-[(2-aminoacetyl)amino]imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 135679946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).