sodium (4S)-4-[[(1S,5R)-7-oxo-6-sulfo-2,6-diazabicyclo[3.2.0]heptane-2-carbonyl]amino]-3,4-dihydro-2H-pyrrol-5-olate

C10H13N4NaO6S — CID 100925835

IUPACsodium (4S)-4-[[(1S,5R)-7-oxo-6-sulfo-2,6-diazabicyclo[3.2.0]heptane-2-carbonyl]amino]-3,4-dihydro-2H-pyrrol-5-olate
SMILESO=C(N[C@H]1CCN=C1[O-])N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O.[Na+]
InChIInChI=1S/C10H14N4O6S.Na/c15-8-5(1-3-11-8)12-10(17)13-4-2-6-7(13)9(16)14(6)21(18,19)20;/h5-7H,1-4H2,(H,11,15)(H,12,17)(H,18,19,20);/q;+1/p-1/t5-,6+,7-;/m0./s1
InChIKeyNBFLGLXSKVYDRD-UHRUZOLSSA-M
MW340.29 g/mol
LogP-5.68
Rot. Bonds2

About sodium (4S)-4-[[(1S,5R)-7-oxo-6-sulfo-2,6-diazabicyclo[3.2.0]heptane-2-carbonyl]amino]-3,4-dihydro-2H-pyrrol-5-olate

sodium (4S)-4-[[(1S,5R)-7-oxo-6-sulfo-2,6-diazabicyclo[3.2.0]heptane-2-carbonyl]amino]-3,4-dihydro-2H-pyrrol-5-olate (PubChem CID 100925835) has the molecular formula C10H13N4NaO6S and a molecular weight of 340.29 g/mol. Its IUPAC name is sodium (4S)-4-[[(1S,5R)-7-oxo-6-sulfo-2,6-diazabicyclo[3.2.0]heptane-2-carbonyl]amino]-3,4-dihydro-2H-pyrrol-5-olate.

Molecular Properties

Compound Namesodium (4S)-4-[[(1S,5R)-7-oxo-6-sulfo-2,6-diazabicyclo[3.2.0]heptane-2-carbonyl]amino]-3,4-dihydro-2H-pyrrol-5-olate
PubChem CID100925835
Molecular FormulaC10H13N4NaO6S
Molecular Weight340.29 g/mol
Exact Mass340.05
IUPAC Namesodium (4S)-4-[[(1S,5R)-7-oxo-6-sulfo-2,6-diazabicyclo[3.2.0]heptane-2-carbonyl]amino]-3,4-dihydro-2H-pyrrol-5-olate
SMILESO=C(N[C@H]1CCN=C1[O-])N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O.[Na+]
InChIInChI=1S/C10H14N4O6S.Na/c15-8-5(1-3-11-8)12-10(17)13-4-2-6-7(13)9(16)14(6)21(18,19)20;/h5-7H,1-4H2,(H,11,15)(H,12,17)(H,18,19,20);/q;+1/p-1/t5-,6+,7-;/m0./s1
InChIKeyNBFLGLXSKVYDRD-UHRUZOLSSA-M
XLogP-5.68
TPSA142.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.29
LogP ≤ 5-5.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium (4S)-4-[[(1S,5R)-7-oxo-6-sulfo-2,6-diazabicyclo[3.2.0]heptane-2-carbonyl]amino]-3,4-dihydro-2H-pyrrol-5-olate?
The IUPAC name of sodium (4S)-4-[[(1S,5R)-7-oxo-6-sulfo-2,6-diazabicyclo[3.2.0]heptane-2-carbonyl]amino]-3,4-dihydro-2H-pyrrol-5-olate (CID 100925835) is sodium (4S)-4-[[(1S,5R)-7-oxo-6-sulfo-2,6-diazabicyclo[3.2.0]heptane-2-carbonyl]amino]-3,4-dihydro-2H-pyrrol-5-olate.
What is the SMILES notation for sodium (4S)-4-[[(1S,5R)-7-oxo-6-sulfo-2,6-diazabicyclo[3.2.0]heptane-2-carbonyl]amino]-3,4-dihydro-2H-pyrrol-5-olate?
The canonical SMILES for sodium (4S)-4-[[(1S,5R)-7-oxo-6-sulfo-2,6-diazabicyclo[3.2.0]heptane-2-carbonyl]amino]-3,4-dihydro-2H-pyrrol-5-olate is O=C(N[C@H]1CCN=C1[O-])N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O.[Na+].
What is the InChIKey of sodium (4S)-4-[[(1S,5R)-7-oxo-6-sulfo-2,6-diazabicyclo[3.2.0]heptane-2-carbonyl]amino]-3,4-dihydro-2H-pyrrol-5-olate?
The InChIKey is NBFLGLXSKVYDRD-UHRUZOLSSA-M. The full InChI is InChI=1S/C10H14N4O6S.Na/c15-8-5(1-3-11-8)12-10(17)13-4-2-6-7(13)9(16)14(6)21(18,19)20;/h5-7H,1-4H2,(H,11,15)(H,12,17)(H,18,19,20);/q;+1/p-1/t5-,6+,7-;/m0./s1.
What are the key properties of sodium (4S)-4-[[(1S,5R)-7-oxo-6-sulfo-2,6-diazabicyclo[3.2.0]heptane-2-carbonyl]amino]-3,4-dihydro-2H-pyrrol-5-olate?
sodium (4S)-4-[[(1S,5R)-7-oxo-6-sulfo-2,6-diazabicyclo[3.2.0]heptane-2-carbonyl]amino]-3,4-dihydro-2H-pyrrol-5-olate has a molecular weight of 340.29 g/mol, XLogP of -5.68, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (4S)-4-[[(1S,5R)-7-oxo-6-sulfo-2,6-diazabicyclo[3.2.0]heptane-2-carbonyl]amino]-3,4-dihydro-2H-pyrrol-5-olate is sourced from PubChem (CID 100925835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).