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

C30H39N7O8 — CID 140918969

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

1-O-tert-butyl 2-O-[[1-[2-oxo-2-[2-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]ethyl]imidazol-2-yl]methyl] (2S)-pyrrolidine-1,2-dicarboxylate (PubChem CID 140918969) has the molecular formula C30H39N7O8 and a molecular weight of 625.68 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-[[1-[2-oxo-2-[2-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]ethyl]imidazol-2-yl]methyl] (2S)-pyrrolidine-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 2-O-[[1-[2-oxo-2-[2-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]ethyl]imidazol-2-yl]methyl] (2S)-pyrrolidine-1,2-dicarboxylate
• PubChem CID: 140918969
• Molecular Formula: C30H39N7O8
• Molecular Weight: 625.68 g/mol
• Exact Mass: 625.29
• IUPAC Name: 1-O-tert-butyl 2-O-[[1-[2-oxo-2-[2-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]ethyl]imidazol-2-yl]methyl] (2S)-pyrrolidine-1,2-dicarboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OCc1nccn1CC(=O)NNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1
• InChI: InChI=1S/C30H39N7O8/c1-30(2,3)45-29(42)35-14-7-10-23(35)27(40)43-19-24-31-13-15-34(24)17-25(38)32-33-26(39)22-12-11-21-16-36(22)28(41)37(21)44-18-20-8-5-4-6-9-20/h4-6,8-9,13,15,21-23H,7,10-12,14,16-19H2,1-3H3,(H,32,38)(H,33,39)/t21-,22+,23+/m1/s1
• InChIKey: BEMKLOSESUPAEO-VJBWXMMDSA-N
• XLogP: 1.87
• TPSA: 164.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.68
LogP ≤ 5	1.87
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 1-O-tert-butyl 2-O-[[1-[2-oxo-2-[2-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]ethyl]imidazol-2-yl]methyl] (2S)-pyrrolidine-1,2-dicarboxylate?

The IUPAC name of 1-O-tert-butyl 2-O-[[1-[2-oxo-2-[2-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]ethyl]imidazol-2-yl]methyl] (2S)-pyrrolidine-1,2-dicarboxylate (CID 140918969) is 1-O-tert-butyl 2-O-[[1-[2-oxo-2-[2-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]ethyl]imidazol-2-yl]methyl] (2S)-pyrrolidine-1,2-dicarboxylate.

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

The canonical SMILES for 1-O-tert-butyl 2-O-[[1-[2-oxo-2-[2-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]ethyl]imidazol-2-yl]methyl] (2S)-pyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OCc1nccn1CC(=O)NNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1.

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

The InChIKey is BEMKLOSESUPAEO-VJBWXMMDSA-N. The full InChI is InChI=1S/C30H39N7O8/c1-30(2,3)45-29(42)35-14-7-10-23(35)27(40)43-19-24-31-13-15-34(24)17-25(38)32-33-26(39)22-12-11-21-16-36(22)28(41)37(21)44-18-20-8-5-4-6-9-20/h4-6,8-9,13,15,21-23H,7,10-12,14,16-19H2,1-3H3,(H,32,38)(H,33,39)/t21-,22+,23+/m1/s1.

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

1-O-tert-butyl 2-O-[[1-[2-oxo-2-[2-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]ethyl]imidazol-2-yl]methyl] (2S)-pyrrolidine-1,2-dicarboxylate has a molecular weight of 625.68 g/mol, XLogP of 1.87, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 2-O-[[1-[2-oxo-2-[2-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]ethyl]imidazol-2-yl]methyl] (2S)-pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 140918969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).