(6R,7R)-3-[[5-(3-aminopropylamino)imidazo[1,2-a]pyridin-1-ium-1-yl]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C24H28N9O5S2+ — CID 139685821

About (6R,7R)-3-[[5-(3-aminopropylamino)imidazo[1,2-a]pyridin-1-ium-1-yl]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-[[5-(3-aminopropylamino)imidazo[1,2-a]pyridin-1-ium-1-yl]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 139685821) has the molecular formula C24H28N9O5S2+ and a molecular weight of 586.68 g/mol. Its IUPAC name is (6R,7R)-3-[[5-(3-aminopropylamino)imidazo[1,2-a]pyridin-1-ium-1-yl]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-3-[[5-(3-aminopropylamino)imidazo[1,2-a]pyridin-1-ium-1-yl]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 139685821
• Molecular Formula: C24H28N9O5S2+
• Molecular Weight: 586.68 g/mol
• Exact Mass: 586.16
• IUPAC Name: (6R,7R)-3-[[5-(3-aminopropylamino)imidazo[1,2-a]pyridin-1-ium-1-yl]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccn4c(NCCCN)cccc43)CS[C@H]12)c1csc(N)n1
• InChI: InChI=1S/C24H27N9O5S2/c1-38-30-17(14-12-40-24(26)28-14)20(34)29-18-21(35)33-19(23(36)37)13(11-39-22(18)33)10-31-8-9-32-15(27-7-3-6-25)4-2-5-16(31)32/h2,4-5,8-9,12,18,22H,3,6-7,10-11,25H2,1H3,(H4,26,28,29,34,36,37)/p+1/b30-17-/t18-,22-/m1/s1
• InChIKey: LQVNMPPFSMETKY-OTZNHWOCSA-O
• XLogP: -0.18
• TPSA: 193.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.68
LogP ≤ 5	-0.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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-[[5-(3-aminopropylamino)imidazo[1,2-a]pyridin-1-ium-1-yl]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-3-[[5-(3-aminopropylamino)imidazo[1,2-a]pyridin-1-ium-1-yl]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 139685821) is (6R,7R)-3-[[5-(3-aminopropylamino)imidazo[1,2-a]pyridin-1-ium-1-yl]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R,7R)-3-[[5-(3-aminopropylamino)imidazo[1,2-a]pyridin-1-ium-1-yl]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccn4c(NCCCN)cccc43)CS[C@H]12)c1csc(N)n1.

What is the InChIKey of (6R,7R)-3-[[5-(3-aminopropylamino)imidazo[1,2-a]pyridin-1-ium-1-yl]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is LQVNMPPFSMETKY-OTZNHWOCSA-O. The full InChI is InChI=1S/C24H27N9O5S2/c1-38-30-17(14-12-40-24(26)28-14)20(34)29-18-21(35)33-19(23(36)37)13(11-39-22(18)33)10-31-8-9-32-15(27-7-3-6-25)4-2-5-16(31)32/h2,4-5,8-9,12,18,22H,3,6-7,10-11,25H2,1H3,(H4,26,28,29,34,36,37)/p+1/b30-17-/t18-,22-/m1/s1.

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

(6R,7R)-3-[[5-(3-aminopropylamino)imidazo[1,2-a]pyridin-1-ium-1-yl]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 586.68 g/mol, XLogP of -0.18, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-[[5-(3-aminopropylamino)imidazo[1,2-a]pyridin-1-ium-1-yl]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 139685821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).