2-O-[[1-[(2S,5R)-2-(acetamidocarbamoyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]imidazol-2-yl]methyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate

C30H39N7O8 — CID 129117367

About 2-O-[[1-[(2S,5R)-2-(acetamidocarbamoyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]imidazol-2-yl]methyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate

2-O-[[1-[(2S,5R)-2-(acetamidocarbamoyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]imidazol-2-yl]methyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate (PubChem CID 129117367) has the molecular formula C30H39N7O8 and a molecular weight of 625.68 g/mol. Its IUPAC name is 2-O-[[1-[(2S,5R)-2-(acetamidocarbamoyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]imidazol-2-yl]methyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 2-O-[[1-[(2S,5R)-2-(acetamidocarbamoyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]imidazol-2-yl]methyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
• PubChem CID: 129117367
• Molecular Formula: C30H39N7O8
• Molecular Weight: 625.68 g/mol
• Exact Mass: 625.29
• IUPAC Name: 2-O-[[1-[(2S,5R)-2-(acetamidocarbamoyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]imidazol-2-yl]methyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
• SMILES: CC(=O)NNC(=O)[C@]1(n2ccnc2COC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)CC[C@@H]2CN1C(=O)N2OCc1ccccc1
• InChI: InChI=1S/C30H39N7O8/c1-20(38)32-33-26(40)30(13-12-22-17-36(30)27(41)37(22)44-18-21-9-6-5-7-10-21)35-16-14-31-24(35)19-43-25(39)23-11-8-15-34(23)28(42)45-29(2,3)4/h5-7,9-10,14,16,22-23H,8,11-13,15,17-19H2,1-4H3,(H,32,38)(H,33,40)/t22-,23+,30+/m1/s1
• InChIKey: GVTSJRVZOYNVQN-HFZPWKHCSA-N
• XLogP: 2.18
• TPSA: 164.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.68
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-O-[[1-[(2S,5R)-2-(acetamidocarbamoyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]imidazol-2-yl]methyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate?

The IUPAC name of 2-O-[[1-[(2S,5R)-2-(acetamidocarbamoyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]imidazol-2-yl]methyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate (CID 129117367) is 2-O-[[1-[(2S,5R)-2-(acetamidocarbamoyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]imidazol-2-yl]methyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate.

What is the SMILES notation for 2-O-[[1-[(2S,5R)-2-(acetamidocarbamoyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]imidazol-2-yl]methyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate?

The canonical SMILES for 2-O-[[1-[(2S,5R)-2-(acetamidocarbamoyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]imidazol-2-yl]methyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate is CC(=O)NNC(=O)[C@]1(n2ccnc2COC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)CC[C@@H]2CN1C(=O)N2OCc1ccccc1.

What is the InChIKey of 2-O-[[1-[(2S,5R)-2-(acetamidocarbamoyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]imidazol-2-yl]methyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate?

The InChIKey is GVTSJRVZOYNVQN-HFZPWKHCSA-N. The full InChI is InChI=1S/C30H39N7O8/c1-20(38)32-33-26(40)30(13-12-22-17-36(30)27(41)37(22)44-18-21-9-6-5-7-10-21)35-16-14-31-24(35)19-43-25(39)23-11-8-15-34(23)28(42)45-29(2,3)4/h5-7,9-10,14,16,22-23H,8,11-13,15,17-19H2,1-4H3,(H,32,38)(H,33,40)/t22-,23+,30+/m1/s1.

What are the key properties of 2-O-[[1-[(2S,5R)-2-(acetamidocarbamoyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]imidazol-2-yl]methyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate?

2-O-[[1-[(2S,5R)-2-(acetamidocarbamoyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]imidazol-2-yl]methyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate has a molecular weight of 625.68 g/mol, XLogP of 2.18, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-O-[[1-[(2S,5R)-2-(acetamidocarbamoyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]imidazol-2-yl]methyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 129117367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).