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

C25H32N7O5S2+ — CID 90890584

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

(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[4-[[ethyl(propan-2-yl)amino]methyl]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 90890584) has the molecular formula C25H32N7O5S2+ and a molecular weight of 574.71 g/mol. Its IUPAC name is (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[4-[[ethyl(propan-2-yl)amino]methyl]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[4-[[ethyl(propan-2-yl)amino]methyl]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 90890584
• Molecular Formula: C25H32N7O5S2+
• Molecular Weight: 574.71 g/mol
• Exact Mass: 574.19
• IUPAC Name: (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[4-[[ethyl(propan-2-yl)amino]methyl]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCN(Cc1cc[n+](CC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)C(=NOC)c4csc(N)n4)[C@H]3SC2)cc1)C(C)C
• InChI: InChI=1S/C25H31N7O5S2/c1-5-31(14(2)3)10-15-6-8-30(9-7-15)11-16-12-38-23-19(22(34)32(23)20(16)24(35)36)28-21(33)18(29-37-4)17-13-39-25(26)27-17/h6-9,13-14,19,23H,5,10-12H2,1-4H3,(H3-,26,27,28,33,35,36)/p+1/t19-,23-/m1/s1
• InChIKey: JWLLAYIJQDZAER-AUSIDOKSSA-O
• XLogP: 1.03
• TPSA: 154.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.71
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[4-[[ethyl(propan-2-yl)amino]methyl]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 90890584) is (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[4-[[ethyl(propan-2-yl)amino]methyl]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[4-[[ethyl(propan-2-yl)amino]methyl]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCN(Cc1cc[n+](CC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)C(=NOC)c4csc(N)n4)[C@H]3SC2)cc1)C(C)C.

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

The InChIKey is JWLLAYIJQDZAER-AUSIDOKSSA-O. The full InChI is InChI=1S/C25H31N7O5S2/c1-5-31(14(2)3)10-15-6-8-30(9-7-15)11-16-12-38-23-19(22(34)32(23)20(16)24(35)36)28-21(33)18(29-37-4)17-13-39-25(26)27-17/h6-9,13-14,19,23H,5,10-12H2,1-4H3,(H3-,26,27,28,33,35,36)/p+1/t19-,23-/m1/s1.

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

(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[4-[[ethyl(propan-2-yl)amino]methyl]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 574.71 g/mol, XLogP of 1.03, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[4-[[ethyl(propan-2-yl)amino]methyl]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 90890584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).