tert-butyl 5-[2-[[3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-aza-2-azoniabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-1H-pyrazole-5-carbonyl]amino]acetyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C33H46N7O6+ — CID 91391659

About tert-butyl 5-[2-[[3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-aza-2-azoniabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-1H-pyrazole-5-carbonyl]amino]acetyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 5-[2-[[3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-aza-2-azoniabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-1H-pyrazole-5-carbonyl]amino]acetyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 91391659) has the molecular formula C33H46N7O6+ and a molecular weight of 636.77 g/mol. Its IUPAC name is tert-butyl 5-[2-[[3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-aza-2-azoniabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-1H-pyrazole-5-carbonyl]amino]acetyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[2-[[3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-aza-2-azoniabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-1H-pyrazole-5-carbonyl]amino]acetyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 91391659
• Molecular Formula: C33H46N7O6+
• Molecular Weight: 636.77 g/mol
• Exact Mass: 636.35
• IUPAC Name: tert-butyl 5-[2-[[3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-aza-2-azoniabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-1H-pyrazole-5-carbonyl]amino]acetyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC2CC1CN2C(=O)CNC(=O)c1cc(-c2ccc(C[N+]3(C(=O)OC(C)(C)C)CC4CC3CN4)cc2)n[nH]1
• InChI: InChI=1S/C33H45N7O6/c1-32(2,3)45-30(43)39-17-23-12-24(39)16-38(23)28(41)15-35-29(42)27-13-26(36-37-27)21-9-7-20(8-10-21)18-40(31(44)46-33(4,5)6)19-22-11-25(40)14-34-22/h7-10,13,22-25,34H,11-12,14-19H2,1-6H3,(H-,35,36,37,42)/p+1
• InChIKey: RLZAIFSFRPSSOT-UHFFFAOYSA-O
• XLogP: 3.02
• TPSA: 145.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.77
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[2-[[3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-aza-2-azoniabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-1H-pyrazole-5-carbonyl]amino]acetyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of tert-butyl 5-[2-[[3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-aza-2-azoniabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-1H-pyrazole-5-carbonyl]amino]acetyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 91391659) is tert-butyl 5-[2-[[3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-aza-2-azoniabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-1H-pyrazole-5-carbonyl]amino]acetyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl 5-[2-[[3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-aza-2-azoniabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-1H-pyrazole-5-carbonyl]amino]acetyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for tert-butyl 5-[2-[[3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-aza-2-azoniabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-1H-pyrazole-5-carbonyl]amino]acetyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2CC1CN2C(=O)CNC(=O)c1cc(-c2ccc(C[N+]3(C(=O)OC(C)(C)C)CC4CC3CN4)cc2)n[nH]1.

What is the InChIKey of tert-butyl 5-[2-[[3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-aza-2-azoniabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-1H-pyrazole-5-carbonyl]amino]acetyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is RLZAIFSFRPSSOT-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H45N7O6/c1-32(2,3)45-30(43)39-17-23-12-24(39)16-38(23)28(41)15-35-29(42)27-13-26(36-37-27)21-9-7-20(8-10-21)18-40(31(44)46-33(4,5)6)19-22-11-25(40)14-34-22/h7-10,13,22-25,34H,11-12,14-19H2,1-6H3,(H-,35,36,37,42)/p+1.

What are the key properties of tert-butyl 5-[2-[[3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-aza-2-azoniabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-1H-pyrazole-5-carbonyl]amino]acetyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

tert-butyl 5-[2-[[3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-aza-2-azoniabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-1H-pyrazole-5-carbonyl]amino]acetyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 636.77 g/mol, XLogP of 3.02, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[2-[[3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-aza-2-azoniabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-1H-pyrazole-5-carbonyl]amino]acetyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 91391659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).