[(2S,5R)-2-[5-[2-[(2-methylpropan-2-yl)oxycarbonyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]ethyl]-1,2-oxazol-3-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] sulfate;tetrabutylazanium

C44H78N6O10S — CID 155789440

About [(2S,5R)-2-[5-[2-[(2-methylpropan-2-yl)oxycarbonyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]ethyl]-1,2-oxazol-3-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] sulfate;tetrabutylazanium

[(2S,5R)-2-[5-[2-[(2-methylpropan-2-yl)oxycarbonyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]ethyl]-1,2-oxazol-3-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] sulfate;tetrabutylazanium (PubChem CID 155789440) has the molecular formula C44H78N6O10S and a molecular weight of 883.21 g/mol. Its IUPAC name is [(2S,5R)-2-[5-[2-[(2-methylpropan-2-yl)oxycarbonyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]ethyl]-1,2-oxazol-3-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-[2-[(2-methylpropan-2-yl)oxycarbonyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]ethyl]-1,2-oxazol-3-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] sulfate;tetrabutylazanium
• PubChem CID: 155789440
• Molecular Formula: C44H78N6O10S
• Molecular Weight: 883.21 g/mol
• Exact Mass: 882.55
• IUPAC Name: [(2S,5R)-2-[5-[2-[(2-methylpropan-2-yl)oxycarbonyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]ethyl]-1,2-oxazol-3-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] sulfate;tetrabutylazanium
• SMILES: CC(C)(C)OC(=O)N1CCC(N(CCc2cc([C@@H]3CC4(CC4)[C@@H]4CN3C(=O)N4OS(=O)(=O)[O-])no2)C(=O)OC(C)(C)C)CC1.CCCC[N+](CCCC)(CCCC)CCCC
• InChI: InChI=1S/C28H43N5O10S.C16H36N/c1-26(2,3)40-24(35)30-12-7-18(8-13-30)31(25(36)41-27(4,5)6)14-9-19-15-20(29-42-19)21-16-28(10-11-28)22-17-32(21)23(34)33(22)43-44(37,38)39;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h15,18,21-22H,7-14,16-17H2,1-6H3,(H,37,38,39);5-16H2,1-4H3/q;+1/p-1/t21-,22-;/m0./s1
• InChIKey: CJVTYLXRLPFHMX-VROPFNGYSA-M
• XLogP: 8.58
• TPSA: 175.09 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	883.21
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-[5-[2-[(2-methylpropan-2-yl)oxycarbonyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]ethyl]-1,2-oxazol-3-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-[2-[(2-methylpropan-2-yl)oxycarbonyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]ethyl]-1,2-oxazol-3-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] sulfate;tetrabutylazanium (CID 155789440) is [(2S,5R)-2-[5-[2-[(2-methylpropan-2-yl)oxycarbonyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]ethyl]-1,2-oxazol-3-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-[2-[(2-methylpropan-2-yl)oxycarbonyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]ethyl]-1,2-oxazol-3-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-[2-[(2-methylpropan-2-yl)oxycarbonyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]ethyl]-1,2-oxazol-3-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] sulfate;tetrabutylazanium is CC(C)(C)OC(=O)N1CCC(N(CCc2cc([C@@H]3CC4(CC4)[C@@H]4CN3C(=O)N4OS(=O)(=O)[O-])no2)C(=O)OC(C)(C)C)CC1.CCCC[N+](CCCC)(CCCC)CCCC.

What is the InChIKey of [(2S,5R)-2-[5-[2-[(2-methylpropan-2-yl)oxycarbonyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]ethyl]-1,2-oxazol-3-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] sulfate;tetrabutylazanium?

The InChIKey is CJVTYLXRLPFHMX-VROPFNGYSA-M. The full InChI is InChI=1S/C28H43N5O10S.C16H36N/c1-26(2,3)40-24(35)30-12-7-18(8-13-30)31(25(36)41-27(4,5)6)14-9-19-15-20(29-42-19)21-16-28(10-11-28)22-17-32(21)23(34)33(22)43-44(37,38)39;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h15,18,21-22H,7-14,16-17H2,1-6H3,(H,37,38,39);5-16H2,1-4H3/q;+1/p-1/t21-,22-;/m0./s1.

What are the key properties of [(2S,5R)-2-[5-[2-[(2-methylpropan-2-yl)oxycarbonyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]ethyl]-1,2-oxazol-3-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] sulfate;tetrabutylazanium?

[(2S,5R)-2-[5-[2-[(2-methylpropan-2-yl)oxycarbonyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]ethyl]-1,2-oxazol-3-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] sulfate;tetrabutylazanium has a molecular weight of 883.21 g/mol, XLogP of 8.58, 19 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,5R)-2-[5-[2-[(2-methylpropan-2-yl)oxycarbonyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]ethyl]-1,2-oxazol-3-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] sulfate;tetrabutylazanium is sourced from PubChem (CID 155789440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).