[(2S,5R)-2-[2-(diaminomethylideneamino)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid

C12H19F3N6O9S — CID 73386743

IUPAC[(2S,5R)-2-[2-(diaminomethylideneamino)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid
SMILESNC(N)=NCCONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C10H18N6O7S.C2HF3O2/c11-9(12)13-3-4-22-14-8(17)7-2-1-6-5-15(7)10(18)16(6)23-24(19,20)21;3-2(4,5)1(6)7/h6-7H,1-5H2,(H,14,17)(H4,11,12,13)(H,19,20,21);(H,6,7)/t6-,7+;/m1./s1
InChIKeyRUNFOPYGYHSRTC-HHQFNNIRSA-N
MW480.38 g/mol
LogP-2.06
Rot. Bonds7

About [(2S,5R)-2-[2-(diaminomethylideneamino)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid

[(2S,5R)-2-[2-(diaminomethylideneamino)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid (PubChem CID 73386743) has the molecular formula C12H19F3N6O9S and a molecular weight of 480.38 g/mol. Its IUPAC name is [(2S,5R)-2-[2-(diaminomethylideneamino)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(2S,5R)-2-[2-(diaminomethylideneamino)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid
PubChem CID73386743
Molecular FormulaC12H19F3N6O9S
Molecular Weight480.38 g/mol
Exact Mass480.09
IUPAC Name[(2S,5R)-2-[2-(diaminomethylideneamino)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid
SMILESNC(N)=NCCONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C10H18N6O7S.C2HF3O2/c11-9(12)13-3-4-22-14-8(17)7-2-1-6-5-15(7)10(18)16(6)23-24(19,20)21;3-2(4,5)1(6)7/h6-7H,1-5H2,(H,14,17)(H4,11,12,13)(H,19,20,21);(H,6,7)/t6-,7+;/m1./s1
InChIKeyRUNFOPYGYHSRTC-HHQFNNIRSA-N
XLogP-2.06
TPSA227.18 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.38
LogP ≤ 5-2.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-[2-(diaminomethylideneamino)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid?
The IUPAC name of [(2S,5R)-2-[2-(diaminomethylideneamino)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid (CID 73386743) is [(2S,5R)-2-[2-(diaminomethylideneamino)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(2S,5R)-2-[2-(diaminomethylideneamino)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(2S,5R)-2-[2-(diaminomethylideneamino)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid is NC(N)=NCCONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of [(2S,5R)-2-[2-(diaminomethylideneamino)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid?
The InChIKey is RUNFOPYGYHSRTC-HHQFNNIRSA-N. The full InChI is InChI=1S/C10H18N6O7S.C2HF3O2/c11-9(12)13-3-4-22-14-8(17)7-2-1-6-5-15(7)10(18)16(6)23-24(19,20)21;3-2(4,5)1(6)7/h6-7H,1-5H2,(H,14,17)(H4,11,12,13)(H,19,20,21);(H,6,7)/t6-,7+;/m1./s1.
What are the key properties of [(2S,5R)-2-[2-(diaminomethylideneamino)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid?
[(2S,5R)-2-[2-(diaminomethylideneamino)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid has a molecular weight of 480.38 g/mol, XLogP of -2.06, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-[2-(diaminomethylideneamino)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 73386743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).