3-[(1S,5R)-8-[3-[2,2-dimethylpropyl-[(2S)-2-hydroxypropanoyl]amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide

C25H39N3O3 — CID 67153114

About 3-[(1S,5R)-8-[3-[2,2-dimethylpropyl-[(2S)-2-hydroxypropanoyl]amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide

3-[(1S,5R)-8-[3-[2,2-dimethylpropyl-[(2S)-2-hydroxypropanoyl]amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide (PubChem CID 67153114) has the molecular formula C25H39N3O3 and a molecular weight of 429.61 g/mol. Its IUPAC name is 3-[(1S,5R)-8-[3-[2,2-dimethylpropyl-[(2S)-2-hydroxypropanoyl]amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide.

Molecular Properties

• Compound Name: 3-[(1S,5R)-8-[3-[2,2-dimethylpropyl-[(2S)-2-hydroxypropanoyl]amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
• PubChem CID: 67153114
• Molecular Formula: C25H39N3O3
• Molecular Weight: 429.61 g/mol
• Exact Mass: 429.30
• IUPAC Name: 3-[(1S,5R)-8-[3-[2,2-dimethylpropyl-[(2S)-2-hydroxypropanoyl]amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
• SMILES: C[C@H](O)C(=O)N(CCCN1[C@@H]2CC[C@H]1CC(c1cccc(C(N)=O)c1)C2)CC(C)(C)C
• InChI: InChI=1S/C25H39N3O3/c1-17(29)24(31)27(16-25(2,3)4)11-6-12-28-21-9-10-22(28)15-20(14-21)18-7-5-8-19(13-18)23(26)30/h5,7-8,13,17,20-22,29H,6,9-12,14-16H2,1-4H3,(H2,26,30)/t17-,20?,21-,22+/m0/s1
• InChIKey: XWDTUKPQLICPPH-IRFPFTSISA-N
• XLogP: 3.14
• TPSA: 86.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.61
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,5R)-8-[3-[2,2-dimethylpropyl-[(2S)-2-hydroxypropanoyl]amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?

The IUPAC name of 3-[(1S,5R)-8-[3-[2,2-dimethylpropyl-[(2S)-2-hydroxypropanoyl]amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide (CID 67153114) is 3-[(1S,5R)-8-[3-[2,2-dimethylpropyl-[(2S)-2-hydroxypropanoyl]amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide.

What is the SMILES notation for 3-[(1S,5R)-8-[3-[2,2-dimethylpropyl-[(2S)-2-hydroxypropanoyl]amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?

The canonical SMILES for 3-[(1S,5R)-8-[3-[2,2-dimethylpropyl-[(2S)-2-hydroxypropanoyl]amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide is C[C@H](O)C(=O)N(CCCN1[C@@H]2CC[C@H]1CC(c1cccc(C(N)=O)c1)C2)CC(C)(C)C.

What is the InChIKey of 3-[(1S,5R)-8-[3-[2,2-dimethylpropyl-[(2S)-2-hydroxypropanoyl]amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?

The InChIKey is XWDTUKPQLICPPH-IRFPFTSISA-N. The full InChI is InChI=1S/C25H39N3O3/c1-17(29)24(31)27(16-25(2,3)4)11-6-12-28-21-9-10-22(28)15-20(14-21)18-7-5-8-19(13-18)23(26)30/h5,7-8,13,17,20-22,29H,6,9-12,14-16H2,1-4H3,(H2,26,30)/t17-,20?,21-,22+/m0/s1.

What are the key properties of 3-[(1S,5R)-8-[3-[2,2-dimethylpropyl-[(2S)-2-hydroxypropanoyl]amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?

3-[(1S,5R)-8-[3-[2,2-dimethylpropyl-[(2S)-2-hydroxypropanoyl]amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide has a molecular weight of 429.61 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S,5R)-8-[3-[2,2-dimethylpropyl-[(2S)-2-hydroxypropanoyl]amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide is sourced from PubChem (CID 67153114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).