methyl 2-imidazol-1-yl-3-oxo-3-[2-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]propanoate

C14H18N6O9S — CID 135344149

IUPACmethyl 2-imidazol-1-yl-3-oxo-3-[2-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]propanoate
SMILESCOC(=O)C(C(=O)NNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)n1ccnc1
InChIInChI=1S/C14H18N6O9S/c1-28-13(23)10(18-5-4-15-7-18)12(22)17-16-11(21)9-3-2-8-6-19(9)14(24)20(8)29-30(25,26)27/h4-5,7-10H,2-3,6H2,1H3,(H,16,21)(H,17,22)(H,25,26,27)/t8-,9+,10?/m1/s1
InChIKeyZEHDNWIXLQOXSX-ZDGBYWQASA-N
MW446.40 g/mol
LogP-2.25
Rot. Bonds6

About methyl 2-imidazol-1-yl-3-oxo-3-[2-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]propanoate

methyl 2-imidazol-1-yl-3-oxo-3-[2-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]propanoate (PubChem CID 135344149) has the molecular formula C14H18N6O9S and a molecular weight of 446.40 g/mol. Its IUPAC name is methyl 2-imidazol-1-yl-3-oxo-3-[2-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]propanoate.

Molecular Properties

Compound Namemethyl 2-imidazol-1-yl-3-oxo-3-[2-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]propanoate
PubChem CID135344149
Molecular FormulaC14H18N6O9S
Molecular Weight446.40 g/mol
Exact Mass446.09
IUPAC Namemethyl 2-imidazol-1-yl-3-oxo-3-[2-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]propanoate
SMILESCOC(=O)C(C(=O)NNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)n1ccnc1
InChIInChI=1S/C14H18N6O9S/c1-28-13(23)10(18-5-4-15-7-18)12(22)17-16-11(21)9-3-2-8-6-19(9)14(24)20(8)29-30(25,26)27/h4-5,7-10H,2-3,6H2,1H3,(H,16,21)(H,17,22)(H,25,26,27)/t8-,9+,10?/m1/s1
InChIKeyZEHDNWIXLQOXSX-ZDGBYWQASA-N
XLogP-2.25
TPSA189.47 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.40
LogP ≤ 5-2.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-imidazol-1-yl-3-oxo-3-[2-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]propanoate?
The IUPAC name of methyl 2-imidazol-1-yl-3-oxo-3-[2-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]propanoate (CID 135344149) is methyl 2-imidazol-1-yl-3-oxo-3-[2-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]propanoate.
What is the SMILES notation for methyl 2-imidazol-1-yl-3-oxo-3-[2-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]propanoate?
The canonical SMILES for methyl 2-imidazol-1-yl-3-oxo-3-[2-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]propanoate is COC(=O)C(C(=O)NNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)n1ccnc1.
What is the InChIKey of methyl 2-imidazol-1-yl-3-oxo-3-[2-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]propanoate?
The InChIKey is ZEHDNWIXLQOXSX-ZDGBYWQASA-N. The full InChI is InChI=1S/C14H18N6O9S/c1-28-13(23)10(18-5-4-15-7-18)12(22)17-16-11(21)9-3-2-8-6-19(9)14(24)20(8)29-30(25,26)27/h4-5,7-10H,2-3,6H2,1H3,(H,16,21)(H,17,22)(H,25,26,27)/t8-,9+,10?/m1/s1.
What are the key properties of methyl 2-imidazol-1-yl-3-oxo-3-[2-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]propanoate?
methyl 2-imidazol-1-yl-3-oxo-3-[2-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]propanoate has a molecular weight of 446.40 g/mol, XLogP of -2.25, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-imidazol-1-yl-3-oxo-3-[2-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]propanoate is sourced from PubChem (CID 135344149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).