(2R,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-(hydroxyamino)-2-methyl-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-[[(1,5-dihydroxy-4-oxo-2-pyridinyl)methylcarbamoylamino]methyl]-4-oxoazetidine-1-sulfonic acid

C20H25N9O12S2 — CID 71746971

About (2R,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-(hydroxyamino)-2-methyl-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-[[(1,5-dihydroxy-4-oxo-2-pyridinyl)methylcarbamoylamino]methyl]-4-oxoazetidine-1-sulfonic acid

(2R,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-(hydroxyamino)-2-methyl-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-[[(1,5-dihydroxy-4-oxo-2-pyridinyl)methylcarbamoylamino]methyl]-4-oxoazetidine-1-sulfonic acid (PubChem CID 71746971) has the molecular formula C20H25N9O12S2 and a molecular weight of 647.60 g/mol. Its IUPAC name is (2R,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-(hydroxyamino)-2-methyl-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-[[(1,5-dihydroxy-4-oxo-2-pyridinyl)methylcarbamoylamino]methyl]-4-oxoazetidine-1-sulfonic acid.

Molecular Properties

• Compound Name: (2R,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-(hydroxyamino)-2-methyl-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-[[(1,5-dihydroxy-4-oxo-2-pyridinyl)methylcarbamoylamino]methyl]-4-oxoazetidine-1-sulfonic acid
• PubChem CID: 71746971
• Molecular Formula: C20H25N9O12S2
• Molecular Weight: 647.60 g/mol
• Exact Mass: 647.11
• IUPAC Name: (2R,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-(hydroxyamino)-2-methyl-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-[[(1,5-dihydroxy-4-oxo-2-pyridinyl)methylcarbamoylamino]methyl]-4-oxoazetidine-1-sulfonic acid
• SMILES: CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1CNC(=O)NCc1cc(=O)c(O)cn1O)c1csc(N)n1)C(=O)NO
• InChI: InChI=1S/C20H25N9O12S2/c1-20(2,17(34)26-36)41-27-13(9-7-42-18(21)24-9)15(32)25-14-10(29(16(14)33)43(38,39)40)5-23-19(35)22-4-8-3-11(30)12(31)6-28(8)37/h3,6-7,10,14,31,36-37H,4-5H2,1-2H3,(H2,21,24)(H,25,32)(H,26,34)(H2,22,23,35)(H,38,39,40)/b27-13-/t10-,14+/m1/s1
• InChIKey: IDQQHEKDQLCBBF-ONWFTIQSSA-N
• XLogP: -3.17
• TPSA: 317.20 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	647.60
LogP ≤ 5	-3.17
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-(hydroxyamino)-2-methyl-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-[[(1,5-dihydroxy-4-oxo-2-pyridinyl)methylcarbamoylamino]methyl]-4-oxoazetidine-1-sulfonic acid?

The IUPAC name of (2R,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-(hydroxyamino)-2-methyl-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-[[(1,5-dihydroxy-4-oxo-2-pyridinyl)methylcarbamoylamino]methyl]-4-oxoazetidine-1-sulfonic acid (CID 71746971) is (2R,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-(hydroxyamino)-2-methyl-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-[[(1,5-dihydroxy-4-oxo-2-pyridinyl)methylcarbamoylamino]methyl]-4-oxoazetidine-1-sulfonic acid.

What is the SMILES notation for (2R,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-(hydroxyamino)-2-methyl-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-[[(1,5-dihydroxy-4-oxo-2-pyridinyl)methylcarbamoylamino]methyl]-4-oxoazetidine-1-sulfonic acid?

The canonical SMILES for (2R,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-(hydroxyamino)-2-methyl-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-[[(1,5-dihydroxy-4-oxo-2-pyridinyl)methylcarbamoylamino]methyl]-4-oxoazetidine-1-sulfonic acid is CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1CNC(=O)NCc1cc(=O)c(O)cn1O)c1csc(N)n1)C(=O)NO.

What is the InChIKey of (2R,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-(hydroxyamino)-2-methyl-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-[[(1,5-dihydroxy-4-oxo-2-pyridinyl)methylcarbamoylamino]methyl]-4-oxoazetidine-1-sulfonic acid?

The InChIKey is IDQQHEKDQLCBBF-ONWFTIQSSA-N. The full InChI is InChI=1S/C20H25N9O12S2/c1-20(2,17(34)26-36)41-27-13(9-7-42-18(21)24-9)15(32)25-14-10(29(16(14)33)43(38,39)40)5-23-19(35)22-4-8-3-11(30)12(31)6-28(8)37/h3,6-7,10,14,31,36-37H,4-5H2,1-2H3,(H2,21,24)(H,25,32)(H,26,34)(H2,22,23,35)(H,38,39,40)/b27-13-/t10-,14+/m1/s1.

What are the key properties of (2R,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-(hydroxyamino)-2-methyl-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-[[(1,5-dihydroxy-4-oxo-2-pyridinyl)methylcarbamoylamino]methyl]-4-oxoazetidine-1-sulfonic acid?

(2R,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-(hydroxyamino)-2-methyl-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-[[(1,5-dihydroxy-4-oxo-2-pyridinyl)methylcarbamoylamino]methyl]-4-oxoazetidine-1-sulfonic acid has a molecular weight of 647.60 g/mol, XLogP of -3.17, 11 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-(hydroxyamino)-2-methyl-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-[[(1,5-dihydroxy-4-oxo-2-pyridinyl)methylcarbamoylamino]methyl]-4-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 71746971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).