tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[5-(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl)-1,3,4-oxadiazol-2-yl]carbamimidoyl]carbamate

C26H35N7O7 — CID 137031767

About tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[5-(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl)-1,3,4-oxadiazol-2-yl]carbamimidoyl]carbamate

tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[5-(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl)-1,3,4-oxadiazol-2-yl]carbamimidoyl]carbamate (PubChem CID 137031767) has the molecular formula C26H35N7O7 and a molecular weight of 557.61 g/mol. Its IUPAC name is tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[5-(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl)-1,3,4-oxadiazol-2-yl]carbamimidoyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[5-(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl)-1,3,4-oxadiazol-2-yl]carbamimidoyl]carbamate
• PubChem CID: 137031767
• Molecular Formula: C26H35N7O7
• Molecular Weight: 557.61 g/mol
• Exact Mass: 557.26
• IUPAC Name: tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[5-(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl)-1,3,4-oxadiazol-2-yl]carbamimidoyl]carbamate
• SMILES: CC(C)(C)OC(=O)NC(=Nc1nnc(C2CCC3CN2C(=O)N3OCc2ccccc2)o1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C26H35N7O7/c1-25(2,3)39-22(34)28-20(29-23(35)40-26(4,5)6)27-21-31-30-19(38-21)18-13-12-17-14-32(18)24(36)33(17)37-15-16-10-8-7-9-11-16/h7-11,17-18H,12-15H2,1-6H3,(H2,27,28,29,31,34,35)
• InChIKey: LYEZNXIATIFCDN-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 160.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.61
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[5-(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl)-1,3,4-oxadiazol-2-yl]carbamimidoyl]carbamate?

The IUPAC name of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[5-(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl)-1,3,4-oxadiazol-2-yl]carbamimidoyl]carbamate (CID 137031767) is tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[5-(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl)-1,3,4-oxadiazol-2-yl]carbamimidoyl]carbamate.

What is the SMILES notation for tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[5-(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl)-1,3,4-oxadiazol-2-yl]carbamimidoyl]carbamate?

The canonical SMILES for tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[5-(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl)-1,3,4-oxadiazol-2-yl]carbamimidoyl]carbamate is CC(C)(C)OC(=O)NC(=Nc1nnc(C2CCC3CN2C(=O)N3OCc2ccccc2)o1)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[5-(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl)-1,3,4-oxadiazol-2-yl]carbamimidoyl]carbamate?

The InChIKey is LYEZNXIATIFCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N7O7/c1-25(2,3)39-22(34)28-20(29-23(35)40-26(4,5)6)27-21-31-30-19(38-21)18-13-12-17-14-32(18)24(36)33(17)37-15-16-10-8-7-9-11-16/h7-11,17-18H,12-15H2,1-6H3,(H2,27,28,29,31,34,35).

What are the key properties of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[5-(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl)-1,3,4-oxadiazol-2-yl]carbamimidoyl]carbamate?

tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[5-(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl)-1,3,4-oxadiazol-2-yl]carbamimidoyl]carbamate has a molecular weight of 557.61 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[5-(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl)-1,3,4-oxadiazol-2-yl]carbamimidoyl]carbamate is sourced from PubChem (CID 137031767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).