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

C27H32N6O11S3 — CID 10259254

About (6S,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-[[1-(2-oxobutyl)pyridin-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-(2-oxobutyl)pyridin-1-ium-4-yl]sulfanylmethyl]-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrogen sulfate (PubChem CID 10259254) has the molecular formula C27H32N6O11S3 and a molecular weight of 712.78 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-(2-oxobutyl)pyridin-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-(2-oxobutyl)pyridin-1-ium-4-yl]sulfanylmethyl]-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrogen sulfate
• PubChem CID: 10259254
• Molecular Formula: C27H32N6O11S3
• Molecular Weight: 712.78 g/mol
• Exact Mass: 712.13
• IUPAC Name: (6S,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-[[1-(2-oxobutyl)pyridin-1-ium-4-yl]sulfanylmethyl]-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrogen sulfate
• SMILES: CCC(=O)C[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/C27H30N6O7S2.H2O4S/c1-2-15(34)11-32-9-7-17(8-10-32)41-14-20-23(26(37)38)33-19(12-39-20)22(25(33)36)30-24(35)21(18-13-42-27(28)29-18)31-40-16-5-3-4-6-16;1-5(2,3)4/h7-10,13,16,19,22H,2-6,11-12,14H2,1H3,(H3-,28,29,30,35,37,38);(H2,1,2,3,4)/b31-21-;/t19-,22+;/m1./s1
• InChIKey: MSVZGXAWIXGBKS-KAIHFIAWSA-N
• XLogP: 0.47
• TPSA: 254.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.78
LogP ≤ 5	0.47
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-(2-oxobutyl)pyridin-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-(2-oxobutyl)pyridin-1-ium-4-yl]sulfanylmethyl]-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrogen sulfate (CID 10259254) is (6S,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-[[1-(2-oxobutyl)pyridin-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-(2-oxobutyl)pyridin-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-(2-oxobutyl)pyridin-1-ium-4-yl]sulfanylmethyl]-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrogen sulfate is CCC(=O)C[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-(2-oxobutyl)pyridin-1-ium-4-yl]sulfanylmethyl]-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrogen sulfate?

The InChIKey is MSVZGXAWIXGBKS-KAIHFIAWSA-N. The full InChI is InChI=1S/C27H30N6O7S2.H2O4S/c1-2-15(34)11-32-9-7-17(8-10-32)41-14-20-23(26(37)38)33-19(12-39-20)22(25(33)36)30-24(35)21(18-13-42-27(28)29-18)31-40-16-5-3-4-6-16;1-5(2,3)4/h7-10,13,16,19,22H,2-6,11-12,14H2,1H3,(H3-,28,29,30,35,37,38);(H2,1,2,3,4)/b31-21-;/t19-,22+;/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-(2-oxobutyl)pyridin-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-(2-oxobutyl)pyridin-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 712.78 g/mol, XLogP of 0.47, 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-(2-oxobutyl)pyridin-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 10259254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).