9H-fluoren-9-ylmethyl N-[1-[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]azetidin-3-yl]-N-[[5-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]methyl]carbamate

C41H45N7O7 — CID 160533807

About 9H-fluoren-9-ylmethyl N-[1-[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]azetidin-3-yl]-N-[[5-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]methyl]carbamate

9H-fluoren-9-ylmethyl N-[1-[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]azetidin-3-yl]-N-[[5-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]methyl]carbamate (PubChem CID 160533807) has the molecular formula C41H45N7O7 and a molecular weight of 747.85 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[1-[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]azetidin-3-yl]-N-[[5-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]methyl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[1-[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]azetidin-3-yl]-N-[[5-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]methyl]carbamate
• PubChem CID: 160533807
• Molecular Formula: C41H45N7O7
• Molecular Weight: 747.85 g/mol
• Exact Mass: 747.34
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[1-[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]azetidin-3-yl]-N-[[5-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]methyl]carbamate
• SMILES: CC(=NC(=O)OC(C)(C)C)N1CC(N(Cc2nnc([C@@H]3CC[C@@H]4CN3C(=O)N4OCc3ccccc3)o2)C(=O)OCC2c3ccccc3-c3ccccc32)C1
• InChI: InChI=1S/C41H45N7O7/c1-26(42-38(49)55-41(2,3)4)45-20-29(21-45)46(40(51)52-25-34-32-16-10-8-14-30(32)31-15-9-11-17-33(31)34)23-36-43-44-37(54-36)35-19-18-28-22-47(35)39(50)48(28)53-24-27-12-6-5-7-13-27/h5-17,28-29,34-35H,18-25H2,1-4H3/t28-,35+/m1/s1
• InChIKey: AFIVSOGBIXOGAF-CVYDZTKKSA-N
• XLogP: 6.93
• TPSA: 143.14 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.85
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 9H-fluoren-9-ylmethyl N-[1-[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]azetidin-3-yl]-N-[[5-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]methyl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[1-[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]azetidin-3-yl]-N-[[5-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]methyl]carbamate (CID 160533807) is 9H-fluoren-9-ylmethyl N-[1-[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]azetidin-3-yl]-N-[[5-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]methyl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[1-[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]azetidin-3-yl]-N-[[5-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]methyl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[1-[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]azetidin-3-yl]-N-[[5-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]methyl]carbamate is CC(=NC(=O)OC(C)(C)C)N1CC(N(Cc2nnc([C@@H]3CC[C@@H]4CN3C(=O)N4OCc3ccccc3)o2)C(=O)OCC2c3ccccc3-c3ccccc32)C1.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[1-[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]azetidin-3-yl]-N-[[5-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]methyl]carbamate?

The InChIKey is AFIVSOGBIXOGAF-CVYDZTKKSA-N. The full InChI is InChI=1S/C41H45N7O7/c1-26(42-38(49)55-41(2,3)4)45-20-29(21-45)46(40(51)52-25-34-32-16-10-8-14-30(32)31-15-9-11-17-33(31)34)23-36-43-44-37(54-36)35-19-18-28-22-47(35)39(50)48(28)53-24-27-12-6-5-7-13-27/h5-17,28-29,34-35H,18-25H2,1-4H3/t28-,35+/m1/s1.

What are the key properties of 9H-fluoren-9-ylmethyl N-[1-[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]azetidin-3-yl]-N-[[5-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]methyl]carbamate?

9H-fluoren-9-ylmethyl N-[1-[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]azetidin-3-yl]-N-[[5-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]methyl]carbamate has a molecular weight of 747.85 g/mol, XLogP of 6.93, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[1-[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]azetidin-3-yl]-N-[[5-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]methyl]carbamate is sourced from PubChem (CID 160533807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).