3-[[1-[(3S)-3-aminobutyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C24H28N10O5S2 — CID 11135766

About 3-[[1-[(3S)-3-aminobutyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

3-[[1-[(3S)-3-aminobutyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 11135766) has the molecular formula C24H28N10O5S2 and a molecular weight of 600.69 g/mol. Its IUPAC name is 3-[[1-[(3S)-3-aminobutyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 3-[[1-[(3S)-3-aminobutyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 11135766
• Molecular Formula: C24H28N10O5S2
• Molecular Weight: 600.69 g/mol
• Exact Mass: 600.17
• IUPAC Name: 3-[[1-[(3S)-3-aminobutyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CCO/N=C(\C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3ncn4CC[C@H](C)N)CSC12)c1nsc(N)n1
• InChI: InChI=1S/C24H28N10O5S2/c1-3-39-30-15(18-29-24(26)41-31-18)20(35)28-16-21(36)34-17(23(37)38)13(10-40-22(16)34)9-32-7-4-5-14-19(32)27-11-33(14)8-6-12(2)25/h4-5,7,11-12,16,22H,3,6,8-10,25H2,1-2H3,(H3-,26,28,29,31,35,37,38)/b30-15-/t12-,16?,22?/m0/s1
• InChIKey: YSIJWOQHBHFXMJ-UOHWFPJWSA-N
• XLogP: -1.66
• TPSA: 210.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.69
LogP ≤ 5	-1.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'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 3-[[1-[(3S)-3-aminobutyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of 3-[[1-[(3S)-3-aminobutyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 11135766) is 3-[[1-[(3S)-3-aminobutyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for 3-[[1-[(3S)-3-aminobutyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for 3-[[1-[(3S)-3-aminobutyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCO/N=C(\C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3ncn4CC[C@H](C)N)CSC12)c1nsc(N)n1.

What is the InChIKey of 3-[[1-[(3S)-3-aminobutyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is YSIJWOQHBHFXMJ-UOHWFPJWSA-N. The full InChI is InChI=1S/C24H28N10O5S2/c1-3-39-30-15(18-29-24(26)41-31-18)20(35)28-16-21(36)34-17(23(37)38)13(10-40-22(16)34)9-32-7-4-5-14-19(32)27-11-33(14)8-6-12(2)25/h4-5,7,11-12,16,22H,3,6,8-10,25H2,1-2H3,(H3-,26,28,29,31,35,37,38)/b30-15-/t12-,16?,22?/m0/s1.

What are the key properties of 3-[[1-[(3S)-3-aminobutyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

3-[[1-[(3S)-3-aminobutyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-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 -1.66, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[(3S)-3-aminobutyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 11135766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).