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

C26H30N6O10S3 — CID 10327236

About (6S,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-[(1-prop-2-enylpyridin-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-prop-2-enylpyridin-1-ium-4-yl)sulfanylmethyl]-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrogen sulfate (PubChem CID 10327236) has the molecular formula C26H30N6O10S3 and a molecular weight of 682.76 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-prop-2-enylpyridin-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-prop-2-enylpyridin-1-ium-4-yl)sulfanylmethyl]-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrogen sulfate
• PubChem CID: 10327236
• Molecular Formula: C26H30N6O10S3
• Molecular Weight: 682.76 g/mol
• Exact Mass: 682.12
• IUPAC Name: (6S,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-[(1-prop-2-enylpyridin-1-ium-4-yl)sulfanylmethyl]-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrogen sulfate
• SMILES: C=CC[n+]1ccc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OC4CCCC4)c4csc(N)n4)[C@H]3CO2)cc1.O=S(=O)([O-])O
• InChI: InChI=1S/C26H28N6O6S2.H2O4S/c1-2-9-31-10-7-16(8-11-31)39-14-19-22(25(35)36)32-18(12-37-19)21(24(32)34)29-23(33)20(17-13-40-26(27)28-17)30-38-15-5-3-4-6-15;1-5(2,3)4/h2,7-8,10-11,13,15,18,21H,1,3-6,9,12,14H2,(H3-,27,28,29,33,35,36);(H2,1,2,3,4)/b30-20-;/t18-,21+;/m1./s1
• InChIKey: FIIQKEKNTYDAAL-WYTIIRNLSA-N
• XLogP: 0.68
• TPSA: 237.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.76
LogP ≤ 5	0.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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'}

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-prop-2-enylpyridin-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-prop-2-enylpyridin-1-ium-4-yl)sulfanylmethyl]-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrogen sulfate (CID 10327236) is (6S,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-[(1-prop-2-enylpyridin-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-prop-2-enylpyridin-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-prop-2-enylpyridin-1-ium-4-yl)sulfanylmethyl]-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrogen sulfate is C=CC[n+]1ccc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OC4CCCC4)c4csc(N)n4)[C@H]3CO2)cc1.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-prop-2-enylpyridin-1-ium-4-yl)sulfanylmethyl]-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrogen sulfate?

The InChIKey is FIIQKEKNTYDAAL-WYTIIRNLSA-N. The full InChI is InChI=1S/C26H28N6O6S2.H2O4S/c1-2-9-31-10-7-16(8-11-31)39-14-19-22(25(35)36)32-18(12-37-19)21(24(32)34)29-23(33)20(17-13-40-26(27)28-17)30-38-15-5-3-4-6-15;1-5(2,3)4/h2,7-8,10-11,13,15,18,21H,1,3-6,9,12,14H2,(H3-,27,28,29,33,35,36);(H2,1,2,3,4)/b30-20-;/t18-,21+;/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-prop-2-enylpyridin-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-prop-2-enylpyridin-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 682.76 g/mol, XLogP of 0.68, 11 rotatable bonds, 4 hydrogen bond donors, and 13 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-prop-2-enylpyridin-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 10327236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).