sodium [(2S,5R)-2-[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate

C15H21N4NaO7S — CID 140874764

IUPACsodium [(2S,5R)-2-[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
SMILESCC(=O)N1CC2(CC(NC(=O)[C@@H]3CC[C@@H]4CN3C(=O)N4OS(=O)(=O)[O-])C2)C1.[Na+]
InChIInChI=1S/C15H22N4O7S.Na/c1-9(20)17-7-15(8-17)4-10(5-15)16-13(21)12-3-2-11-6-18(12)14(22)19(11)26-27(23,24)25;/h10-12H,2-8H2,1H3,(H,16,21)(H,23,24,25);/q;+1/p-1/t11-,12+;/m1./s1
InChIKeyGKNFKKGJELYCTI-LYCTWNKOSA-M
MW424.41 g/mol
LogP-4.22
Rot. Bonds4

About sodium [(2S,5R)-2-[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate

sodium [(2S,5R)-2-[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (PubChem CID 140874764) has the molecular formula C15H21N4NaO7S and a molecular weight of 424.41 g/mol. Its IUPAC name is sodium [(2S,5R)-2-[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.

Molecular Properties

Compound Namesodium [(2S,5R)-2-[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
PubChem CID140874764
Molecular FormulaC15H21N4NaO7S
Molecular Weight424.41 g/mol
Exact Mass424.10
IUPAC Namesodium [(2S,5R)-2-[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
SMILESCC(=O)N1CC2(CC(NC(=O)[C@@H]3CC[C@@H]4CN3C(=O)N4OS(=O)(=O)[O-])C2)C1.[Na+]
InChIInChI=1S/C15H22N4O7S.Na/c1-9(20)17-7-15(8-17)4-10(5-15)16-13(21)12-3-2-11-6-18(12)14(22)19(11)26-27(23,24)25;/h10-12H,2-8H2,1H3,(H,16,21)(H,23,24,25);/q;+1/p-1/t11-,12+;/m1./s1
InChIKeyGKNFKKGJELYCTI-LYCTWNKOSA-M
XLogP-4.22
TPSA139.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 5-4.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze sodium [(2S,5R)-2-[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)carbamoyl]-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

Related Compounds

[(2S,5R)-2-[(1-acetylpiperidin-4-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 134260566
(2S,5R)-N-(2-cyclopropyl-2-azaspiro[3.3]heptan-6-yl)-6-methoxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 131981754
[(2S,5R)-2-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfite
CID 134554834
(2S,5R)-6-hydroxysulfanyloxy-N-(2-methyl-2-azaspiro[3.3]heptan-6-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 131981717
[(2S,5R)-7-oxo-2-(sulfonatocarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 140618621
disodium;(2S,5R)-7-oxo-6-sulfonatooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
CID 163202986
sodium [(2S,5R)-7-oxo-2-(2,2,2-trifluoroacetyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 160657759
[2-[(1-methylpiperidin-4-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 74943588
sodium [(2R,5R)-2-[[(2-cyano-2-methylpropanoyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 172777577
tert-butyl 3-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 126709974
(5R)-7-oxo-N-(2-pentyl-2-azaspiro[3.3]heptan-6-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 134260477
tert-butyl 2-[[(2S,5R)-6-hydroxysulfanyloxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]-7-azaspiro[3.5]nonane-7-carboxylate
CID 126709909

Frequently Asked Questions

What is the IUPAC name of sodium [(2S,5R)-2-[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The IUPAC name of sodium [(2S,5R)-2-[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (CID 140874764) is sodium [(2S,5R)-2-[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.
What is the SMILES notation for sodium [(2S,5R)-2-[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The canonical SMILES for sodium [(2S,5R)-2-[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is CC(=O)N1CC2(CC(NC(=O)[C@@H]3CC[C@@H]4CN3C(=O)N4OS(=O)(=O)[O-])C2)C1.[Na+].
What is the InChIKey of sodium [(2S,5R)-2-[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The InChIKey is GKNFKKGJELYCTI-LYCTWNKOSA-M. The full InChI is InChI=1S/C15H22N4O7S.Na/c1-9(20)17-7-15(8-17)4-10(5-15)16-13(21)12-3-2-11-6-18(12)14(22)19(11)26-27(23,24)25;/h10-12H,2-8H2,1H3,(H,16,21)(H,23,24,25);/q;+1/p-1/t11-,12+;/m1./s1.
What are the key properties of sodium [(2S,5R)-2-[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
sodium [(2S,5R)-2-[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate has a molecular weight of 424.41 g/mol, XLogP of -4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(2S,5R)-2-[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is sourced from PubChem (CID 140874764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).