N-(2-aminoethoxy)-3-formamidopropanamide;ethane;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate

C14H29N5O8S — CID 145222752

IUPACN-(2-aminoethoxy)-3-formamidopropanamide;ethane;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate
SMILESCC.NCCONC(=O)CCNC=O.O=C1N2CCCC(C2)N1OS(=O)(=O)O
InChIInChI=1S/C6H13N3O3.C6H10N2O5S.C2H6/c7-2-4-12-9-6(11)1-3-8-5-10;9-6-7-3-1-2-5(4-7)8(6)13-14(10,11)12;1-2/h5H,1-4,7H2,(H,8,10)(H,9,11);5H,1-4H2,(H,10,11,12);1-2H3
InChIKeyHYBXMRILAMIJOQ-UHFFFAOYSA-N
MW427.48 g/mol
LogP-1.22
Rot. Bonds9

About N-(2-aminoethoxy)-3-formamidopropanamide;ethane;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate

N-(2-aminoethoxy)-3-formamidopropanamide;ethane;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate (PubChem CID 145222752) has the molecular formula C14H29N5O8S and a molecular weight of 427.48 g/mol. Its IUPAC name is N-(2-aminoethoxy)-3-formamidopropanamide;ethane;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate.

Molecular Properties

Compound NameN-(2-aminoethoxy)-3-formamidopropanamide;ethane;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate
PubChem CID145222752
Molecular FormulaC14H29N5O8S
Molecular Weight427.48 g/mol
Exact Mass427.17
IUPAC NameN-(2-aminoethoxy)-3-formamidopropanamide;ethane;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate
SMILESCC.NCCONC(=O)CCNC=O.O=C1N2CCCC(C2)N1OS(=O)(=O)O
InChIInChI=1S/C6H13N3O3.C6H10N2O5S.C2H6/c7-2-4-12-9-6(11)1-3-8-5-10;9-6-7-3-1-2-5(4-7)8(6)13-14(10,11)12;1-2/h5H,1-4,7H2,(H,8,10)(H,9,11);5H,1-4H2,(H,10,11,12);1-2H3
InChIKeyHYBXMRILAMIJOQ-UHFFFAOYSA-N
XLogP-1.22
TPSA180.60 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 5-1.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

[(2S,5R)-2-(2-aminoethoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(propoxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 162009021
[(2S)-2-[2-(2-methylpropylamino)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 118086815
[2-[N'-(3-aminopropanoyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 174146551
[(2S,5R)-2-(2-aminoethoxycarbamoyl)-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate
CID 150842831
ethane;6-hydroxysulfanyloxy-1,6-diazabicyclo[3.2.1]octan-7-one;N-[(4-methylpyrrolidin-2-yl)methoxy]formamide
CID 142418305
tert-butyl 4-formamidopiperazine-1-carboxylate;6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one
CID 144643490
[2-(2-aminoethoxycarbamoyl)-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate
CID 123192557
3-formamido-N-(pyrrolidin-2-ylmethoxy)propanamide
CID 145222768
tert-butyl piperidine-1-carboxylate;[(2S)-2-(formamidocarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 144643534
[(2S,5R)-2-[[3-methyl-2-(methylamino)butoxy]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 86268925
[(2S,5R)-2-[N'-[(3R)-1-methylpiperidin-3-yl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 175705792
[2-[[(1-methylpyrrolidine-2-carbonyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90221112

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethoxy)-3-formamidopropanamide;ethane;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate?
The IUPAC name of N-(2-aminoethoxy)-3-formamidopropanamide;ethane;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate (CID 145222752) is N-(2-aminoethoxy)-3-formamidopropanamide;ethane;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate.
What is the SMILES notation for N-(2-aminoethoxy)-3-formamidopropanamide;ethane;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate?
The canonical SMILES for N-(2-aminoethoxy)-3-formamidopropanamide;ethane;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate is CC.NCCONC(=O)CCNC=O.O=C1N2CCCC(C2)N1OS(=O)(=O)O.
What is the InChIKey of N-(2-aminoethoxy)-3-formamidopropanamide;ethane;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate?
The InChIKey is HYBXMRILAMIJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3O3.C6H10N2O5S.C2H6/c7-2-4-12-9-6(11)1-3-8-5-10;9-6-7-3-1-2-5(4-7)8(6)13-14(10,11)12;1-2/h5H,1-4,7H2,(H,8,10)(H,9,11);5H,1-4H2,(H,10,11,12);1-2H3.
What are the key properties of N-(2-aminoethoxy)-3-formamidopropanamide;ethane;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate?
N-(2-aminoethoxy)-3-formamidopropanamide;ethane;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate has a molecular weight of 427.48 g/mol, XLogP of -1.22, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethoxy)-3-formamidopropanamide;ethane;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate is sourced from PubChem (CID 145222752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).