3-[[1-[(2S)-2-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-carboxylic acid

C24H29N10O5S2+ — CID 11050277

About 3-[[1-[(2S)-2-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-carboxylic acid

3-[[1-[(2S)-2-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-carboxylic acid (PubChem CID 11050277) has the molecular formula C24H29N10O5S2+ and a molecular weight of 601.70 g/mol. Its IUPAC name is 3-[[1-[(2S)-2-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-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[1-[(2S)-2-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-carboxylic acid
• PubChem CID: 11050277
• Molecular Formula: C24H29N10O5S2+
• Molecular Weight: 601.70 g/mol
• Exact Mass: 601.18
• IUPAC Name: 3-[[1-[(2S)-2-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-carboxylic acid
• SMILES: CCO/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(C[n+]3cccc4c3ncn4C[C@@H](N)CC)CSC12)c1nsc(N)n1
• InChI: InChI=1S/C24H28N10O5S2/c1-3-13(25)9-33-11-27-19-14(33)6-5-7-32(19)8-12-10-40-22-16(21(36)34(22)17(12)23(37)38)28-20(35)15(30-39-4-2)18-29-24(26)41-31-18/h5-7,11,13,16,22H,3-4,8-10,25H2,1-2H3,(H3-,26,28,29,31,35,37,38)/p+1/b30-15-/t13-,16?,22?/m0/s1
• InChIKey: UGFRLORGQGEVLM-WFCDLMPTSA-O
• XLogP: -0.33
• TPSA: 207.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.70
LogP ≤ 5	-0.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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-[(2S)-2-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-carboxylic acid?

The IUPAC name of 3-[[1-[(2S)-2-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-carboxylic acid (CID 11050277) is 3-[[1-[(2S)-2-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-carboxylic acid.

What is the SMILES notation for 3-[[1-[(2S)-2-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-carboxylic acid?

The canonical SMILES for 3-[[1-[(2S)-2-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-carboxylic acid is CCO/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(C[n+]3cccc4c3ncn4C[C@@H](N)CC)CSC12)c1nsc(N)n1.

What is the InChIKey of 3-[[1-[(2S)-2-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-carboxylic acid?

The InChIKey is UGFRLORGQGEVLM-WFCDLMPTSA-O. The full InChI is InChI=1S/C24H28N10O5S2/c1-3-13(25)9-33-11-27-19-14(33)6-5-7-32(19)8-12-10-40-22-16(21(36)34(22)17(12)23(37)38)28-20(35)15(30-39-4-2)18-29-24(26)41-31-18/h5-7,11,13,16,22H,3-4,8-10,25H2,1-2H3,(H3-,26,28,29,31,35,37,38)/p+1/b30-15-/t13-,16?,22?/m0/s1.

What are the key properties of 3-[[1-[(2S)-2-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-carboxylic acid?

3-[[1-[(2S)-2-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-carboxylic acid has a molecular weight of 601.70 g/mol, XLogP of -0.33, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[(2S)-2-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-carboxylic acid is sourced from PubChem (CID 11050277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).