tert-butyl (3R)-3-[[[(2S)-6-[butyl(5-propylnonan-5-yl)amino]oxysulfonyloxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]piperidine-1-carboxylate

C34H62N6O9S — CID 90397890

About tert-butyl (3R)-3-[[[(2S)-6-[butyl(5-propylnonan-5-yl)amino]oxysulfonyloxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]piperidine-1-carboxylate

tert-butyl (3R)-3-[[[(2S)-6-[butyl(5-propylnonan-5-yl)amino]oxysulfonyloxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]piperidine-1-carboxylate (PubChem CID 90397890) has the molecular formula C34H62N6O9S and a molecular weight of 730.97 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[[(2S)-6-[butyl(5-propylnonan-5-yl)amino]oxysulfonyloxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[[(2S)-6-[butyl(5-propylnonan-5-yl)amino]oxysulfonyloxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]piperidine-1-carboxylate
• PubChem CID: 90397890
• Molecular Formula: C34H62N6O9S
• Molecular Weight: 730.97 g/mol
• Exact Mass: 730.43
• IUPAC Name: tert-butyl (3R)-3-[[[(2S)-6-[butyl(5-propylnonan-5-yl)amino]oxysulfonyloxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]piperidine-1-carboxylate
• SMILES: CCCCN(OS(=O)(=O)ON1C(=O)N2CC1CC[C@H]2C(=O)NNC(=O)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1)C(CCC)(CCCC)CCCC
• InChI: InChI=1S/C34H62N6O9S/c1-8-12-20-34(19-11-4,21-13-9-2)39(23-14-10-3)48-50(45,46)49-40-27-17-18-28(38(25-27)31(40)43)30(42)36-35-29(41)26-16-15-22-37(24-26)32(44)47-33(5,6)7/h26-28H,8-25H2,1-7H3,(H,35,41)(H,36,42)/t26-,27?,28+/m1/s1
• InChIKey: QYASMAVEASONER-UNQNHFTRSA-N
• XLogP: 5.18
• TPSA: 167.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.97
LogP ≤ 5	5.18
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 tert-butyl (3R)-3-[[[(2S)-6-[butyl(5-propylnonan-5-yl)amino]oxysulfonyloxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[[[(2S)-6-[butyl(5-propylnonan-5-yl)amino]oxysulfonyloxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]piperidine-1-carboxylate (CID 90397890) is tert-butyl (3R)-3-[[[(2S)-6-[butyl(5-propylnonan-5-yl)amino]oxysulfonyloxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[[[(2S)-6-[butyl(5-propylnonan-5-yl)amino]oxysulfonyloxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[[[(2S)-6-[butyl(5-propylnonan-5-yl)amino]oxysulfonyloxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]piperidine-1-carboxylate is CCCCN(OS(=O)(=O)ON1C(=O)N2CC1CC[C@H]2C(=O)NNC(=O)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1)C(CCC)(CCCC)CCCC.

What is the InChIKey of tert-butyl (3R)-3-[[[(2S)-6-[butyl(5-propylnonan-5-yl)amino]oxysulfonyloxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]piperidine-1-carboxylate?

The InChIKey is QYASMAVEASONER-UNQNHFTRSA-N. The full InChI is InChI=1S/C34H62N6O9S/c1-8-12-20-34(19-11-4,21-13-9-2)39(23-14-10-3)48-50(45,46)49-40-27-17-18-28(38(25-27)31(40)43)30(42)36-35-29(41)26-16-15-22-37(24-26)32(44)47-33(5,6)7/h26-28H,8-25H2,1-7H3,(H,35,41)(H,36,42)/t26-,27?,28+/m1/s1.

What are the key properties of tert-butyl (3R)-3-[[[(2S)-6-[butyl(5-propylnonan-5-yl)amino]oxysulfonyloxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]piperidine-1-carboxylate?

tert-butyl (3R)-3-[[[(2S)-6-[butyl(5-propylnonan-5-yl)amino]oxysulfonyloxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]piperidine-1-carboxylate has a molecular weight of 730.97 g/mol, XLogP of 5.18, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[[(2S)-6-[butyl(5-propylnonan-5-yl)amino]oxysulfonyloxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 90397890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).