2-ethyl-2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]butanoic acid

C35H46N4O3 — CID 58727771

About 2-ethyl-2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]butanoic acid

2-ethyl-2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]butanoic acid (PubChem CID 58727771) has the molecular formula C35H46N4O3 and a molecular weight of 570.78 g/mol. Its IUPAC name is 2-ethyl-2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]butanoic acid.

Molecular Properties

• Compound Name: 2-ethyl-2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]butanoic acid
• PubChem CID: 58727771
• Molecular Formula: C35H46N4O3
• Molecular Weight: 570.78 g/mol
• Exact Mass: 570.36
• IUPAC Name: 2-ethyl-2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]butanoic acid
• SMILES: CCC(CC)(C(=O)O)C(=O)N1CCC(CCN2[C@@H]3CC[C@H]2CC(n2c(C)nc4ccccc42)C3)(c2ccccc2)CC1
• InChI: InChI=1S/C35H46N4O3/c1-4-35(5-2,33(41)42)32(40)37-20-17-34(18-21-37,26-11-7-6-8-12-26)19-22-38-27-15-16-28(38)24-29(23-27)39-25(3)36-30-13-9-10-14-31(30)39/h6-14,27-29H,4-5,15-24H2,1-3H3,(H,41,42)/t27-,28+,29?
• InChIKey: YBZAXENUXZAHBC-ULJKERAFSA-N
• XLogP: 6.35
• TPSA: 78.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.78
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]butanoic acid?

The IUPAC name of 2-ethyl-2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]butanoic acid (CID 58727771) is 2-ethyl-2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]butanoic acid.

What is the SMILES notation for 2-ethyl-2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]butanoic acid?

The canonical SMILES for 2-ethyl-2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]butanoic acid is CCC(CC)(C(=O)O)C(=O)N1CCC(CCN2[C@@H]3CC[C@H]2CC(n2c(C)nc4ccccc42)C3)(c2ccccc2)CC1.

What is the InChIKey of 2-ethyl-2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]butanoic acid?

The InChIKey is YBZAXENUXZAHBC-ULJKERAFSA-N. The full InChI is InChI=1S/C35H46N4O3/c1-4-35(5-2,33(41)42)32(40)37-20-17-34(18-21-37,26-11-7-6-8-12-26)19-22-38-27-15-16-28(38)24-29(23-27)39-25(3)36-30-13-9-10-14-31(30)39/h6-14,27-29H,4-5,15-24H2,1-3H3,(H,41,42)/t27-,28+,29?.

What are the key properties of 2-ethyl-2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]butanoic acid?

2-ethyl-2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]butanoic acid has a molecular weight of 570.78 g/mol, XLogP of 6.35, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]butanoic acid is sourced from PubChem (CID 58727771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).