[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[(S)-[3-[[4-(4,4-diethoxybutylcarbamoyl)-1,3-oxazol-2-yl]methoxy]phenyl]-phenylmethyl]carbamic acid

C34H44N4O7 — CID 90200731

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[(S)-[3-[[4-(4,4-diethoxybutylcarbamoyl)-1,3-oxazol-2-yl]methoxy]phenyl]-phenylmethyl]carbamic acid

[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[(S)-[3-[[4-(4,4-diethoxybutylcarbamoyl)-1,3-oxazol-2-yl]methoxy]phenyl]-phenylmethyl]carbamic acid (PubChem CID 90200731) has the molecular formula C34H44N4O7 and a molecular weight of 620.75 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[(S)-[3-[[4-(4,4-diethoxybutylcarbamoyl)-1,3-oxazol-2-yl]methoxy]phenyl]-phenylmethyl]carbamic acid.

Molecular Properties

• Compound Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[(S)-[3-[[4-(4,4-diethoxybutylcarbamoyl)-1,3-oxazol-2-yl]methoxy]phenyl]-phenylmethyl]carbamic acid
• PubChem CID: 90200731
• Molecular Formula: C34H44N4O7
• Molecular Weight: 620.75 g/mol
• Exact Mass: 620.32
• IUPAC Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[(S)-[3-[[4-(4,4-diethoxybutylcarbamoyl)-1,3-oxazol-2-yl]methoxy]phenyl]-phenylmethyl]carbamic acid
• SMILES: CCOC(CCCNC(=O)c1coc(COc2cccc([C@H](c3ccccc3)N(C(=O)O)[C@H]3CN4CCC3CC4)c2)n1)OCC
• InChI: InChI=1S/C34H44N4O7/c1-3-42-31(43-4-2)14-9-17-35-33(39)28-22-45-30(36-28)23-44-27-13-8-12-26(20-27)32(25-10-6-5-7-11-25)38(34(40)41)29-21-37-18-15-24(29)16-19-37/h5-8,10-13,20,22,24,29,31-32H,3-4,9,14-19,21,23H2,1-2H3,(H,35,39)(H,40,41)/t29-,32-/m0/s1
• InChIKey: IQKGBTAVBPXJEH-NYDCQLBNSA-N
• XLogP: 5.33
• TPSA: 126.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.75
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[(S)-[3-[[4-(4,4-diethoxybutylcarbamoyl)-1,3-oxazol-2-yl]methoxy]phenyl]-phenylmethyl]carbamic acid?

The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[(S)-[3-[[4-(4,4-diethoxybutylcarbamoyl)-1,3-oxazol-2-yl]methoxy]phenyl]-phenylmethyl]carbamic acid (CID 90200731) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[(S)-[3-[[4-(4,4-diethoxybutylcarbamoyl)-1,3-oxazol-2-yl]methoxy]phenyl]-phenylmethyl]carbamic acid.

What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[(S)-[3-[[4-(4,4-diethoxybutylcarbamoyl)-1,3-oxazol-2-yl]methoxy]phenyl]-phenylmethyl]carbamic acid?

The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[(S)-[3-[[4-(4,4-diethoxybutylcarbamoyl)-1,3-oxazol-2-yl]methoxy]phenyl]-phenylmethyl]carbamic acid is CCOC(CCCNC(=O)c1coc(COc2cccc([C@H](c3ccccc3)N(C(=O)O)[C@H]3CN4CCC3CC4)c2)n1)OCC.

What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[(S)-[3-[[4-(4,4-diethoxybutylcarbamoyl)-1,3-oxazol-2-yl]methoxy]phenyl]-phenylmethyl]carbamic acid?

The InChIKey is IQKGBTAVBPXJEH-NYDCQLBNSA-N. The full InChI is InChI=1S/C34H44N4O7/c1-3-42-31(43-4-2)14-9-17-35-33(39)28-22-45-30(36-28)23-44-27-13-8-12-26(20-27)32(25-10-6-5-7-11-25)38(34(40)41)29-21-37-18-15-24(29)16-19-37/h5-8,10-13,20,22,24,29,31-32H,3-4,9,14-19,21,23H2,1-2H3,(H,35,39)(H,40,41)/t29-,32-/m0/s1.

What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[(S)-[3-[[4-(4,4-diethoxybutylcarbamoyl)-1,3-oxazol-2-yl]methoxy]phenyl]-phenylmethyl]carbamic acid?

[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[(S)-[3-[[4-(4,4-diethoxybutylcarbamoyl)-1,3-oxazol-2-yl]methoxy]phenyl]-phenylmethyl]carbamic acid has a molecular weight of 620.75 g/mol, XLogP of 5.33, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[(S)-[3-[[4-(4,4-diethoxybutylcarbamoyl)-1,3-oxazol-2-yl]methoxy]phenyl]-phenylmethyl]carbamic acid is sourced from PubChem (CID 90200731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).