[(2S,5R)-2-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3,4-oxadiazol-2-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] sulfate;tetrabutylazanium

C35H64N6O8S — CID 155789484

IUPAC[(2S,5R)-2-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3,4-oxadiazol-2-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] sulfate;tetrabutylazanium
SMILESCC(C)(C)OC(=O)NCCCCc1nnc([C@@H]2CC3(CC3)[C@@H]3CN2C(=O)N3OS(=O)(=O)[O-])o1.CCCC[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C19H29N5O8S.C16H36N/c1-18(2,3)31-16(25)20-9-5-4-6-14-21-22-15(30-14)12-10-19(7-8-19)13-11-23(12)17(26)24(13)32-33(27,28)29;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h12-13H,4-11H2,1-3H3,(H,20,25)(H,27,28,29);5-16H2,1-4H3/q;+1/p-1/t12-,13-;/m0./s1
InChIKeyAJHOIQGOBYDFCM-QNTKWALQSA-M
MW729.00 g/mol
LogP6.64
Rot. Bonds20

About [(2S,5R)-2-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3,4-oxadiazol-2-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] sulfate;tetrabutylazanium

[(2S,5R)-2-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3,4-oxadiazol-2-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] sulfate;tetrabutylazanium (PubChem CID 155789484) has the molecular formula C35H64N6O8S and a molecular weight of 729.00 g/mol. Its IUPAC name is [(2S,5R)-2-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3,4-oxadiazol-2-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] sulfate;tetrabutylazanium.

Molecular Properties

Compound Name[(2S,5R)-2-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3,4-oxadiazol-2-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] sulfate;tetrabutylazanium
PubChem CID155789484
Molecular FormulaC35H64N6O8S
Molecular Weight729.00 g/mol
Exact Mass728.45
IUPAC Name[(2S,5R)-2-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3,4-oxadiazol-2-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] sulfate;tetrabutylazanium
SMILESCC(C)(C)OC(=O)NCCCCc1nnc([C@@H]2CC3(CC3)[C@@H]3CN2C(=O)N3OS(=O)(=O)[O-])o1.CCCC[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C19H29N5O8S.C16H36N/c1-18(2,3)31-16(25)20-9-5-4-6-14-21-22-15(30-14)12-10-19(7-8-19)13-11-23(12)17(26)24(13)32-33(27,28)29;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h12-13H,4-11H2,1-3H3,(H,20,25)(H,27,28,29);5-16H2,1-4H3/q;+1/p-1/t12-,13-;/m0./s1
InChIKeyAJHOIQGOBYDFCM-QNTKWALQSA-M
XLogP6.64
TPSA167.23 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.00
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3,4-oxadiazol-2-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] sulfate;tetrabutylazanium?
The IUPAC name of [(2S,5R)-2-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3,4-oxadiazol-2-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] sulfate;tetrabutylazanium (CID 155789484) is [(2S,5R)-2-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3,4-oxadiazol-2-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] sulfate;tetrabutylazanium.
What is the SMILES notation for [(2S,5R)-2-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3,4-oxadiazol-2-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] sulfate;tetrabutylazanium?
The canonical SMILES for [(2S,5R)-2-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3,4-oxadiazol-2-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] sulfate;tetrabutylazanium is CC(C)(C)OC(=O)NCCCCc1nnc([C@@H]2CC3(CC3)[C@@H]3CN2C(=O)N3OS(=O)(=O)[O-])o1.CCCC[N+](CCCC)(CCCC)CCCC.
What is the InChIKey of [(2S,5R)-2-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3,4-oxadiazol-2-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] sulfate;tetrabutylazanium?
The InChIKey is AJHOIQGOBYDFCM-QNTKWALQSA-M. The full InChI is InChI=1S/C19H29N5O8S.C16H36N/c1-18(2,3)31-16(25)20-9-5-4-6-14-21-22-15(30-14)12-10-19(7-8-19)13-11-23(12)17(26)24(13)32-33(27,28)29;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h12-13H,4-11H2,1-3H3,(H,20,25)(H,27,28,29);5-16H2,1-4H3/q;+1/p-1/t12-,13-;/m0./s1.
What are the key properties of [(2S,5R)-2-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3,4-oxadiazol-2-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] sulfate;tetrabutylazanium?
[(2S,5R)-2-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3,4-oxadiazol-2-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] sulfate;tetrabutylazanium has a molecular weight of 729.00 g/mol, XLogP of 6.64, 20 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3,4-oxadiazol-2-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] sulfate;tetrabutylazanium is sourced from PubChem (CID 155789484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).