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

C12H18N5NaO7S — CID 166061157

IUPACsodium [(2S,5R)-2-[N-(3-acetamidopropanoyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
SMILES[H]/N=C(\NC(=O)CCNC(C)=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C12H19N5O7S.Na/c1-7(18)14-5-4-10(19)15-11(13)9-3-2-8-6-16(9)12(20)17(8)24-25(21,22)23;/h8-9H,2-6H2,1H3,(H,14,18)(H2,13,15,19)(H,21,22,23);/q;+1/p-1/t8-,9+;/m1./s1
InChIKeyGQAWTZRDZVXYED-RJUBDTSPSA-M
MW399.36 g/mol
LogP-4.73
Rot. Bonds6

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

sodium [(2S,5R)-2-[N-(3-acetamidopropanoyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (PubChem CID 166061157) has the molecular formula C12H18N5NaO7S and a molecular weight of 399.36 g/mol. Its IUPAC name is sodium [(2S,5R)-2-[N-(3-acetamidopropanoyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.

Molecular Properties

Compound Namesodium [(2S,5R)-2-[N-(3-acetamidopropanoyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
PubChem CID166061157
Molecular FormulaC12H18N5NaO7S
Molecular Weight399.36 g/mol
Exact Mass399.08
IUPAC Namesodium [(2S,5R)-2-[N-(3-acetamidopropanoyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
SMILES[H]/N=C(\NC(=O)CCNC(C)=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C12H19N5O7S.Na/c1-7(18)14-5-4-10(19)15-11(13)9-3-2-8-6-16(9)12(20)17(8)24-25(21,22)23;/h8-9H,2-6H2,1H3,(H,14,18)(H2,13,15,19)(H,21,22,23);/q;+1/p-1/t8-,9+;/m1./s1
InChIKeyGQAWTZRDZVXYED-RJUBDTSPSA-M
XLogP-4.73
TPSA172.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.36
LogP ≤ 5-4.73
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium [(2S,5R)-2-[N-(3-acetamidopropanoyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The IUPAC name of sodium [(2S,5R)-2-[N-(3-acetamidopropanoyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (CID 166061157) is sodium [(2S,5R)-2-[N-(3-acetamidopropanoyl)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-acetamidopropanoyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The canonical SMILES for sodium [(2S,5R)-2-[N-(3-acetamidopropanoyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is [H]/N=C(\NC(=O)CCNC(C)=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium [(2S,5R)-2-[N-(3-acetamidopropanoyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The InChIKey is GQAWTZRDZVXYED-RJUBDTSPSA-M. The full InChI is InChI=1S/C12H19N5O7S.Na/c1-7(18)14-5-4-10(19)15-11(13)9-3-2-8-6-16(9)12(20)17(8)24-25(21,22)23;/h8-9H,2-6H2,1H3,(H,14,18)(H2,13,15,19)(H,21,22,23);/q;+1/p-1/t8-,9+;/m1./s1.
What are the key properties of sodium [(2S,5R)-2-[N-(3-acetamidopropanoyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
sodium [(2S,5R)-2-[N-(3-acetamidopropanoyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate has a molecular weight of 399.36 g/mol, XLogP of -4.73, 6 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-acetamidopropanoyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is sourced from PubChem (CID 166061157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).