sodium [(2S,5R)-2-[N-(3-aminopropanoyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate

C10H16N5NaO6S — CID 162624400

IUPACsodium [(2S,5R)-2-[N-(3-aminopropanoyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
SMILES[H]/N=C(\NC(=O)CCN)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C10H17N5O6S.Na/c11-4-3-8(16)13-9(12)7-2-1-6-5-14(7)10(17)15(6)21-22(18,19)20;/h6-7H,1-5,11H2,(H2,12,13,16)(H,18,19,20);/q;+1/p-1/t6-,7+;/m1./s1
InChIKeyLCGUOWLBTXDJPL-HHQFNNIRSA-M
MW357.32 g/mol
LogP-4.91
Rot. Bonds5

About sodium [(2S,5R)-2-[N-(3-aminopropanoyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate

sodium [(2S,5R)-2-[N-(3-aminopropanoyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (PubChem CID 162624400) has the molecular formula C10H16N5NaO6S and a molecular weight of 357.32 g/mol. Its IUPAC name is sodium [(2S,5R)-2-[N-(3-aminopropanoyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.

Molecular Properties

Compound Namesodium [(2S,5R)-2-[N-(3-aminopropanoyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
PubChem CID162624400
Molecular FormulaC10H16N5NaO6S
Molecular Weight357.32 g/mol
Exact Mass357.07
IUPAC Namesodium [(2S,5R)-2-[N-(3-aminopropanoyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
SMILES[H]/N=C(\NC(=O)CCN)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C10H17N5O6S.Na/c11-4-3-8(16)13-9(12)7-2-1-6-5-14(7)10(17)15(6)21-22(18,19)20;/h6-7H,1-5,11H2,(H2,12,13,16)(H,18,19,20);/q;+1/p-1/t6-,7+;/m1./s1
InChIKeyLCGUOWLBTXDJPL-HHQFNNIRSA-M
XLogP-4.91
TPSA168.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.32
LogP ≤ 5-4.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium [(2S,5R)-2-[N-(3-aminopropanoyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The IUPAC name of sodium [(2S,5R)-2-[N-(3-aminopropanoyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (CID 162624400) is sodium [(2S,5R)-2-[N-(3-aminopropanoyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.
What is the SMILES notation for sodium [(2S,5R)-2-[N-(3-aminopropanoyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The canonical SMILES for sodium [(2S,5R)-2-[N-(3-aminopropanoyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is [H]/N=C(\NC(=O)CCN)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium [(2S,5R)-2-[N-(3-aminopropanoyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The InChIKey is LCGUOWLBTXDJPL-HHQFNNIRSA-M. The full InChI is InChI=1S/C10H17N5O6S.Na/c11-4-3-8(16)13-9(12)7-2-1-6-5-14(7)10(17)15(6)21-22(18,19)20;/h6-7H,1-5,11H2,(H2,12,13,16)(H,18,19,20);/q;+1/p-1/t6-,7+;/m1./s1.
What are the key properties of sodium [(2S,5R)-2-[N-(3-aminopropanoyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
sodium [(2S,5R)-2-[N-(3-aminopropanoyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate has a molecular weight of 357.32 g/mol, XLogP of -4.91, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(2S,5R)-2-[N-(3-aminopropanoyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is sourced from PubChem (CID 162624400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).