[(2S,5R)-2-[5-[1-[(diaminomethylideneamino)methyl]cyclopropyl]-1,3,4-oxadiazol-2-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate

C15H21N7O6S — CID 155337637

IUPAC[(2S,5R)-2-[5-[1-[(diaminomethylideneamino)methyl]cyclopropyl]-1,3,4-oxadiazol-2-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate
SMILESNC(N)=NCC1(c2nnc([C@@H]3CC4(CC4)[C@@H]4CN3C(=O)N4OS(=O)(=O)O)o2)CC1
InChIInChI=1S/C15H21N7O6S/c16-12(17)18-7-15(3-4-15)11-20-19-10(27-11)8-5-14(1-2-14)9-6-21(8)13(23)22(9)28-29(24,25)26/h8-9H,1-7H2,(H4,16,17,18)(H,24,25,26)/t8-,9-/m0/s1
InChIKeySNWHVRQCEOZZPK-IUCAKERBSA-N
MW427.44 g/mol
LogP-0.56
Rot. Bonds6

About [(2S,5R)-2-[5-[1-[(diaminomethylideneamino)methyl]cyclopropyl]-1,3,4-oxadiazol-2-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate

[(2S,5R)-2-[5-[1-[(diaminomethylideneamino)methyl]cyclopropyl]-1,3,4-oxadiazol-2-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate (PubChem CID 155337637) has the molecular formula C15H21N7O6S and a molecular weight of 427.44 g/mol. Its IUPAC name is [(2S,5R)-2-[5-[1-[(diaminomethylideneamino)methyl]cyclopropyl]-1,3,4-oxadiazol-2-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5R)-2-[5-[1-[(diaminomethylideneamino)methyl]cyclopropyl]-1,3,4-oxadiazol-2-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate
PubChem CID155337637
Molecular FormulaC15H21N7O6S
Molecular Weight427.44 g/mol
Exact Mass427.13
IUPAC Name[(2S,5R)-2-[5-[1-[(diaminomethylideneamino)methyl]cyclopropyl]-1,3,4-oxadiazol-2-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate
SMILESNC(N)=NCC1(c2nnc([C@@H]3CC4(CC4)[C@@H]4CN3C(=O)N4OS(=O)(=O)O)o2)CC1
InChIInChI=1S/C15H21N7O6S/c16-12(17)18-7-15(3-4-15)11-20-19-10(27-11)8-5-14(1-2-14)9-6-21(8)13(23)22(9)28-29(24,25)26/h8-9H,1-7H2,(H4,16,17,18)(H,24,25,26)/t8-,9-/m0/s1
InChIKeySNWHVRQCEOZZPK-IUCAKERBSA-N
XLogP-0.56
TPSA190.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 5-0.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-[5-[1-[(diaminomethylideneamino)methyl]cyclopropyl]-1,3,4-oxadiazol-2-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate?
The IUPAC name of [(2S,5R)-2-[5-[1-[(diaminomethylideneamino)methyl]cyclopropyl]-1,3,4-oxadiazol-2-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate (CID 155337637) is [(2S,5R)-2-[5-[1-[(diaminomethylideneamino)methyl]cyclopropyl]-1,3,4-oxadiazol-2-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5R)-2-[5-[1-[(diaminomethylideneamino)methyl]cyclopropyl]-1,3,4-oxadiazol-2-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5R)-2-[5-[1-[(diaminomethylideneamino)methyl]cyclopropyl]-1,3,4-oxadiazol-2-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate is NC(N)=NCC1(c2nnc([C@@H]3CC4(CC4)[C@@H]4CN3C(=O)N4OS(=O)(=O)O)o2)CC1.
What is the InChIKey of [(2S,5R)-2-[5-[1-[(diaminomethylideneamino)methyl]cyclopropyl]-1,3,4-oxadiazol-2-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate?
The InChIKey is SNWHVRQCEOZZPK-IUCAKERBSA-N. The full InChI is InChI=1S/C15H21N7O6S/c16-12(17)18-7-15(3-4-15)11-20-19-10(27-11)8-5-14(1-2-14)9-6-21(8)13(23)22(9)28-29(24,25)26/h8-9H,1-7H2,(H4,16,17,18)(H,24,25,26)/t8-,9-/m0/s1.
What are the key properties of [(2S,5R)-2-[5-[1-[(diaminomethylideneamino)methyl]cyclopropyl]-1,3,4-oxadiazol-2-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate?
[(2S,5R)-2-[5-[1-[(diaminomethylideneamino)methyl]cyclopropyl]-1,3,4-oxadiazol-2-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate has a molecular weight of 427.44 g/mol, XLogP of -0.56, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-[5-[1-[(diaminomethylideneamino)methyl]cyclopropyl]-1,3,4-oxadiazol-2-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate is sourced from PubChem (CID 155337637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).