(7R)-3-[[2-amino-1-[(3S)-3-amino-4-hydroxybutyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C26H30ClN10O8S2+ — CID 90706317

About (7R)-3-[[2-amino-1-[(3S)-3-amino-4-hydroxybutyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(7R)-3-[[2-amino-1-[(3S)-3-amino-4-hydroxybutyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 90706317) has the molecular formula C26H30ClN10O8S2+ and a molecular weight of 710.17 g/mol. Its IUPAC name is (7R)-3-[[2-amino-1-[(3S)-3-amino-4-hydroxybutyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (7R)-3-[[2-amino-1-[(3S)-3-amino-4-hydroxybutyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 90706317
• Molecular Formula: C26H30ClN10O8S2+
• Molecular Weight: 710.17 g/mol
• Exact Mass: 709.14
• IUPAC Name: (7R)-3-[[2-amino-1-[(3S)-3-amino-4-hydroxybutyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: C[C@H](ON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3cccc4c3nc(N)n4CC[C@H](N)CO)CSC12)c1nc(N)sc1Cl)C(=O)O
• InChI: InChI=1S/C26H29ClN10O8S2/c1-10(23(41)42)45-34-15(14-18(27)47-26(30)32-14)20(39)31-16-21(40)37-17(24(43)44)11(9-46-22(16)37)7-35-5-2-3-13-19(35)33-25(29)36(13)6-4-12(28)8-38/h2-3,5,10,12,16,22,29,38H,4,6-9,28H2,1H3,(H5,30,31,32,39,41,42,43,44)/p+1/t10-,12-,16+,22?/m0/s1
• InChIKey: NKGADRCWWWXAEE-WBQXTJAYSA-O
• XLogP: -1.06
• TPSA: 278.48 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	710.17
LogP ≤ 5	-1.06
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

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 (7R)-3-[[2-amino-1-[(3S)-3-amino-4-hydroxybutyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (7R)-3-[[2-amino-1-[(3S)-3-amino-4-hydroxybutyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 90706317) is (7R)-3-[[2-amino-1-[(3S)-3-amino-4-hydroxybutyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (7R)-3-[[2-amino-1-[(3S)-3-amino-4-hydroxybutyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (7R)-3-[[2-amino-1-[(3S)-3-amino-4-hydroxybutyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C[C@H](ON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3cccc4c3nc(N)n4CC[C@H](N)CO)CSC12)c1nc(N)sc1Cl)C(=O)O.

What is the InChIKey of (7R)-3-[[2-amino-1-[(3S)-3-amino-4-hydroxybutyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is NKGADRCWWWXAEE-WBQXTJAYSA-O. The full InChI is InChI=1S/C26H29ClN10O8S2/c1-10(23(41)42)45-34-15(14-18(27)47-26(30)32-14)20(39)31-16-21(40)37-17(24(43)44)11(9-46-22(16)37)7-35-5-2-3-13-19(35)33-25(29)36(13)6-4-12(28)8-38/h2-3,5,10,12,16,22,29,38H,4,6-9,28H2,1H3,(H5,30,31,32,39,41,42,43,44)/p+1/t10-,12-,16+,22?/m0/s1.

What are the key properties of (7R)-3-[[2-amino-1-[(3S)-3-amino-4-hydroxybutyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(7R)-3-[[2-amino-1-[(3S)-3-amino-4-hydroxybutyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 710.17 g/mol, XLogP of -1.06, 13 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-3-[[2-amino-1-[(3S)-3-amino-4-hydroxybutyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 90706317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).