tert-butyl N-[[5-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]methyl]-N-[1-[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]azetidin-3-yl]carbamate

C24H37N7O7 — CID 160533804

IUPACtert-butyl N-[[5-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]methyl]-N-[1-[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]azetidin-3-yl]carbamate
SMILESCC(=NC(=O)OC(C)(C)C)N1CC(N(Cc2nnc([C@@H]3CC[C@@H]4CN3C(=O)N4O)o2)C(=O)OC(C)(C)C)C1
InChIInChI=1S/C24H37N7O7/c1-14(25-20(32)37-23(2,3)4)28-10-16(11-28)29(22(34)38-24(5,6)7)13-18-26-27-19(36-18)17-9-8-15-12-30(17)21(33)31(15)35/h15-17,35H,8-13H2,1-7H3/t15-,17+/m1/s1
InChIKeyXDEIDQOKIYHFFO-WBVHZDCISA-N
MW535.60 g/mol
LogP3.17
Rot. Bonds4

About tert-butyl N-[[5-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]methyl]-N-[1-[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]azetidin-3-yl]carbamate

tert-butyl N-[[5-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]methyl]-N-[1-[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]azetidin-3-yl]carbamate (PubChem CID 160533804) has the molecular formula C24H37N7O7 and a molecular weight of 535.60 g/mol. Its IUPAC name is tert-butyl N-[[5-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]methyl]-N-[1-[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]azetidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]methyl]-N-[1-[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]azetidin-3-yl]carbamate
PubChem CID160533804
Molecular FormulaC24H37N7O7
Molecular Weight535.60 g/mol
Exact Mass535.28
IUPAC Nametert-butyl N-[[5-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]methyl]-N-[1-[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]azetidin-3-yl]carbamate
SMILESCC(=NC(=O)OC(C)(C)C)N1CC(N(Cc2nnc([C@@H]3CC[C@@H]4CN3C(=O)N4O)o2)C(=O)OC(C)(C)C)C1
InChIInChI=1S/C24H37N7O7/c1-14(25-20(32)37-23(2,3)4)28-10-16(11-28)29(22(34)38-24(5,6)7)13-18-26-27-19(36-18)17-9-8-15-12-30(17)21(33)31(15)35/h15-17,35H,8-13H2,1-7H3/t15-,17+/m1/s1
InChIKeyXDEIDQOKIYHFFO-WBVHZDCISA-N
XLogP3.17
TPSA154.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.60
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze tert-butyl N-[[5-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]methyl]-N-[1-[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]azetidin-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]methyl]-N-[1-[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]azetidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[[5-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]methyl]-N-[1-[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]azetidin-3-yl]carbamate (CID 160533804) is tert-butyl N-[[5-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]methyl]-N-[1-[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]azetidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[[5-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]methyl]-N-[1-[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]azetidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[[5-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]methyl]-N-[1-[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]azetidin-3-yl]carbamate is CC(=NC(=O)OC(C)(C)C)N1CC(N(Cc2nnc([C@@H]3CC[C@@H]4CN3C(=O)N4O)o2)C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[[5-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]methyl]-N-[1-[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]azetidin-3-yl]carbamate?
The InChIKey is XDEIDQOKIYHFFO-WBVHZDCISA-N. The full InChI is InChI=1S/C24H37N7O7/c1-14(25-20(32)37-23(2,3)4)28-10-16(11-28)29(22(34)38-24(5,6)7)13-18-26-27-19(36-18)17-9-8-15-12-30(17)21(33)31(15)35/h15-17,35H,8-13H2,1-7H3/t15-,17+/m1/s1.
What are the key properties of tert-butyl N-[[5-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]methyl]-N-[1-[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]azetidin-3-yl]carbamate?
tert-butyl N-[[5-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]methyl]-N-[1-[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]azetidin-3-yl]carbamate has a molecular weight of 535.60 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]methyl]-N-[1-[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]azetidin-3-yl]carbamate is sourced from PubChem (CID 160533804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).