[(2S,5R)-2-[amino-[3-(dimethylamino)propanoyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C12H21N5O7S — CID 158863830

IUPAC[(2S,5R)-2-[amino-[3-(dimethylamino)propanoyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCN(C)CCC(=O)N(N)C(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C12H21N5O7S/c1-14(2)6-5-10(18)16(13)11(19)9-4-3-8-7-15(9)12(20)17(8)24-25(21,22)23/h8-9H,3-7,13H2,1-2H3,(H,21,22,23)/t8-,9+/m1/s1
InChIKeyJAYZYMQCRVNZDV-BDAKNGLRSA-N
MW379.40 g/mol
LogP-1.83
Rot. Bonds6

About [(2S,5R)-2-[amino-[3-(dimethylamino)propanoyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[(2S,5R)-2-[amino-[3-(dimethylamino)propanoyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 158863830) has the molecular formula C12H21N5O7S and a molecular weight of 379.40 g/mol. Its IUPAC name is [(2S,5R)-2-[amino-[3-(dimethylamino)propanoyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5R)-2-[amino-[3-(dimethylamino)propanoyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID158863830
Molecular FormulaC12H21N5O7S
Molecular Weight379.40 g/mol
Exact Mass379.12
IUPAC Name[(2S,5R)-2-[amino-[3-(dimethylamino)propanoyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCN(C)CCC(=O)N(N)C(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C12H21N5O7S/c1-14(2)6-5-10(18)16(13)11(19)9-4-3-8-7-15(9)12(20)17(8)24-25(21,22)23/h8-9H,3-7,13H2,1-2H3,(H,21,22,23)/t8-,9+/m1/s1
InChIKeyJAYZYMQCRVNZDV-BDAKNGLRSA-N
XLogP-1.83
TPSA153.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 5-1.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[2-[acetyl(amino)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 140934814
[2-[amino(2-methylbutanoyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90221068
[(2S,5R)-2-[amino-(2,2,2-trifluoroacetyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 140934836
[(2S,5R)-2-[amino-(1-methylpyrrolidine-2-carbonyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 160892506
[(2S,5R)-2-[amino-[3-(methylamino)cyclobutanecarbonyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90221409
[(2S,5R)-2-[amino-(3-aminocyclobutanecarbonyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90221216
[(2S,5R)-2-[amino-[2-(2-amino-1,3-thiazol-4-yl)acetyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 160606170
[(2S,5R)-2-[amino(benzoyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90221327
[2-[[2-(dimethylamino)-2-oxoethoxy]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 140696516
[2-[amino-(2-amino-2-phenylacetyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 140934784
CID 161036742
CID 161036742
[(2S,5R)-2-[amino(morpholine-4-carbonyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 141453292

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-[amino-[3-(dimethylamino)propanoyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S,5R)-2-[amino-[3-(dimethylamino)propanoyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 158863830) is [(2S,5R)-2-[amino-[3-(dimethylamino)propanoyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5R)-2-[amino-[3-(dimethylamino)propanoyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5R)-2-[amino-[3-(dimethylamino)propanoyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is CN(C)CCC(=O)N(N)C(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [(2S,5R)-2-[amino-[3-(dimethylamino)propanoyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is JAYZYMQCRVNZDV-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H21N5O7S/c1-14(2)6-5-10(18)16(13)11(19)9-4-3-8-7-15(9)12(20)17(8)24-25(21,22)23/h8-9H,3-7,13H2,1-2H3,(H,21,22,23)/t8-,9+/m1/s1.
What are the key properties of [(2S,5R)-2-[amino-[3-(dimethylamino)propanoyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,5R)-2-[amino-[3-(dimethylamino)propanoyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 379.40 g/mol, XLogP of -1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-[amino-[3-(dimethylamino)propanoyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 158863830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).