(6S,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-[(1-phenacylpyridin-1-ium-4-yl)sulfanylmethyl]-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrogen sulfate

C31H32N6O11S3 — CID 10259563

About (6S,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-[(1-phenacylpyridin-1-ium-4-yl)sulfanylmethyl]-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrogen sulfate

(6S,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-[(1-phenacylpyridin-1-ium-4-yl)sulfanylmethyl]-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrogen sulfate (PubChem CID 10259563) has the molecular formula C31H32N6O11S3 and a molecular weight of 760.83 g/mol. Its IUPAC name is (6S,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-[(1-phenacylpyridin-1-ium-4-yl)sulfanylmethyl]-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrogen sulfate.

Molecular Properties

• Compound Name: (6S,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-[(1-phenacylpyridin-1-ium-4-yl)sulfanylmethyl]-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrogen sulfate
• PubChem CID: 10259563
• Molecular Formula: C31H32N6O11S3
• Molecular Weight: 760.83 g/mol
• Exact Mass: 760.13
• IUPAC Name: (6S,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-[(1-phenacylpyridin-1-ium-4-yl)sulfanylmethyl]-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrogen sulfate
• SMILES: Nc1nc(/C(=N/OC2CCCC2)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4cc[n+](CC(=O)c5ccccc5)cc4)OC[C@H]23)cs1.O=S(=O)([O-])O
• InChI: InChI=1S/C31H30N6O7S2.H2O4S/c32-31-33-21(16-46-31)25(35-44-19-8-4-5-9-19)28(39)34-26-22-15-43-24(27(30(41)42)37(22)29(26)40)17-45-20-10-12-36(13-11-20)14-23(38)18-6-2-1-3-7-18;1-5(2,3)4/h1-3,6-7,10-13,16,19,22,26H,4-5,8-9,14-15,17H2,(H3-,32,33,34,39,41,42);(H2,1,2,3,4)/b35-25-;/t22-,26+;/m1./s1
• InChIKey: GJRSYIGDOVEFCG-DLTDFGAYSA-N
• XLogP: 1.38
• TPSA: 254.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.83
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	4
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-[(1-phenacylpyridin-1-ium-4-yl)sulfanylmethyl]-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrogen sulfate?

The IUPAC name of (6S,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-[(1-phenacylpyridin-1-ium-4-yl)sulfanylmethyl]-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrogen sulfate (CID 10259563) is (6S,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-[(1-phenacylpyridin-1-ium-4-yl)sulfanylmethyl]-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrogen sulfate.

What is the SMILES notation for (6S,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-[(1-phenacylpyridin-1-ium-4-yl)sulfanylmethyl]-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrogen sulfate?

The canonical SMILES for (6S,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-[(1-phenacylpyridin-1-ium-4-yl)sulfanylmethyl]-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrogen sulfate is Nc1nc(/C(=N/OC2CCCC2)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4cc[n+](CC(=O)c5ccccc5)cc4)OC[C@H]23)cs1.O=S(=O)([O-])O.

What is the InChIKey of (6S,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-[(1-phenacylpyridin-1-ium-4-yl)sulfanylmethyl]-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrogen sulfate?

The InChIKey is GJRSYIGDOVEFCG-DLTDFGAYSA-N. The full InChI is InChI=1S/C31H30N6O7S2.H2O4S/c32-31-33-21(16-46-31)25(35-44-19-8-4-5-9-19)28(39)34-26-22-15-43-24(27(30(41)42)37(22)29(26)40)17-45-20-10-12-36(13-11-20)14-23(38)18-6-2-1-3-7-18;1-5(2,3)4/h1-3,6-7,10-13,16,19,22,26H,4-5,8-9,14-15,17H2,(H3-,32,33,34,39,41,42);(H2,1,2,3,4)/b35-25-;/t22-,26+;/m1./s1.

What are the key properties of (6S,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-[(1-phenacylpyridin-1-ium-4-yl)sulfanylmethyl]-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrogen sulfate?

(6S,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-[(1-phenacylpyridin-1-ium-4-yl)sulfanylmethyl]-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrogen sulfate has a molecular weight of 760.83 g/mol, XLogP of 1.38, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-[(1-phenacylpyridin-1-ium-4-yl)sulfanylmethyl]-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrogen sulfate is sourced from PubChem (CID 10259563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).