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

C23H35N7O7 — CID 123596733

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

tert-butyl N-[N'-[1-[[5-(6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (PubChem CID 123596733) has the molecular formula C23H35N7O7 and a molecular weight of 521.58 g/mol. Its IUPAC name is tert-butyl N-[N'-[1-[[5-(6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[N'-[1-[[5-(6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
• PubChem CID: 123596733
• Molecular Formula: C23H35N7O7
• Molecular Weight: 521.58 g/mol
• Exact Mass: 521.26
• IUPAC Name: tert-butyl N-[N'-[1-[[5-(6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
• SMILES: CC(C)(C)OC(=O)NC(=NC1(Cc2nnc(C3CCC4CN3C(=O)N4O)o2)CC1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C23H35N7O7/c1-21(2,3)36-18(31)24-17(25-19(32)37-22(4,5)6)26-23(9-10-23)11-15-27-28-16(35-15)14-8-7-13-12-29(14)20(33)30(13)34/h13-14,34H,7-12H2,1-6H3,(H2,24,25,26,31,32)
• InChIKey: FUUXEACTKRWNIE-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 171.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.58
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[N'-[1-[[5-(6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (CID 123596733) is tert-butyl N-[N'-[1-[[5-(6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

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

The canonical SMILES for tert-butyl N-[N'-[1-[[5-(6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is CC(C)(C)OC(=O)NC(=NC1(Cc2nnc(C3CCC4CN3C(=O)N4O)o2)CC1)NC(=O)OC(C)(C)C.

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

The InChIKey is FUUXEACTKRWNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N7O7/c1-21(2,3)36-18(31)24-17(25-19(32)37-22(4,5)6)26-23(9-10-23)11-15-27-28-16(35-15)14-8-7-13-12-29(14)20(33)30(13)34/h13-14,34H,7-12H2,1-6H3,(H2,24,25,26,31,32).

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

tert-butyl N-[N'-[1-[[5-(6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate has a molecular weight of 521.58 g/mol, XLogP of 2.88, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[N'-[1-[[5-(6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is sourced from PubChem (CID 123596733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).