[2-[[2-(1,4-diazepan-1-yl)-2-oxoethoxy]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C14H23N5O8S — CID 140696526

IUPAC[2-[[2-(1,4-diazepan-1-yl)-2-oxoethoxy]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C(NOCC(=O)N1CCCNCC1)C1CCC2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C14H23N5O8S/c20-12(17-6-1-4-15-5-7-17)9-26-16-13(21)11-3-2-10-8-18(11)14(22)19(10)27-28(23,24)25/h10-11,15H,1-9H2,(H,16,21)(H,23,24,25)
InChIKeyLPFXROKTTQLSBP-UHFFFAOYSA-N
MW421.43 g/mol
LogP-2.14
Rot. Bonds6

About [2-[[2-(1,4-diazepan-1-yl)-2-oxoethoxy]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[2-[[2-(1,4-diazepan-1-yl)-2-oxoethoxy]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 140696526) has the molecular formula C14H23N5O8S and a molecular weight of 421.43 g/mol. Its IUPAC name is [2-[[2-(1,4-diazepan-1-yl)-2-oxoethoxy]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[2-[[2-(1,4-diazepan-1-yl)-2-oxoethoxy]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID140696526
Molecular FormulaC14H23N5O8S
Molecular Weight421.43 g/mol
Exact Mass421.13
IUPAC Name[2-[[2-(1,4-diazepan-1-yl)-2-oxoethoxy]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C(NOCC(=O)N1CCCNCC1)C1CCC2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C14H23N5O8S/c20-12(17-6-1-4-15-5-7-17)9-26-16-13(21)11-3-2-10-8-18(11)14(22)19(10)27-28(23,24)25/h10-11,15H,1-9H2,(H,16,21)(H,23,24,25)
InChIKeyLPFXROKTTQLSBP-UHFFFAOYSA-N
XLogP-2.14
TPSA157.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 5-2.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 [2-[[2-(1,4-diazepan-1-yl)-2-oxoethoxy]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [2-[[2-(1,4-diazepan-1-yl)-2-oxoethoxy]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 140696526) is [2-[[2-(1,4-diazepan-1-yl)-2-oxoethoxy]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [2-[[2-(1,4-diazepan-1-yl)-2-oxoethoxy]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [2-[[2-(1,4-diazepan-1-yl)-2-oxoethoxy]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is O=C(NOCC(=O)N1CCCNCC1)C1CCC2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [2-[[2-(1,4-diazepan-1-yl)-2-oxoethoxy]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is LPFXROKTTQLSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O8S/c20-12(17-6-1-4-15-5-7-17)9-26-16-13(21)11-3-2-10-8-18(11)14(22)19(10)27-28(23,24)25/h10-11,15H,1-9H2,(H,16,21)(H,23,24,25).
What are the key properties of [2-[[2-(1,4-diazepan-1-yl)-2-oxoethoxy]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[2-[[2-(1,4-diazepan-1-yl)-2-oxoethoxy]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 421.43 g/mol, XLogP of -2.14, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(1,4-diazepan-1-yl)-2-oxoethoxy]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 140696526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).