3-[8-[2-[[(2S)-4-(tert-butylamino)-2-hydroxybutanoyl]-(cyclohexylmethyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide

C31H50N4O3 — CID 68546030

About 3-[8-[2-[[(2S)-4-(tert-butylamino)-2-hydroxybutanoyl]-(cyclohexylmethyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide

3-[8-[2-[[(2S)-4-(tert-butylamino)-2-hydroxybutanoyl]-(cyclohexylmethyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide (PubChem CID 68546030) has the molecular formula C31H50N4O3 and a molecular weight of 526.77 g/mol. Its IUPAC name is 3-[8-[2-[[(2S)-4-(tert-butylamino)-2-hydroxybutanoyl]-(cyclohexylmethyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide.

Molecular Properties

• Compound Name: 3-[8-[2-[[(2S)-4-(tert-butylamino)-2-hydroxybutanoyl]-(cyclohexylmethyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
• PubChem CID: 68546030
• Molecular Formula: C31H50N4O3
• Molecular Weight: 526.77 g/mol
• Exact Mass: 526.39
• IUPAC Name: 3-[8-[2-[[(2S)-4-(tert-butylamino)-2-hydroxybutanoyl]-(cyclohexylmethyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
• SMILES: CC(C)(C)NCC[C@H](O)C(=O)N(CCN1C2CCC1CC(c1cccc(C(N)=O)c1)C2)CC1CCCCC1
• InChI: InChI=1S/C31H50N4O3/c1-31(2,3)33-15-14-28(36)30(38)34(21-22-8-5-4-6-9-22)16-17-35-26-12-13-27(35)20-25(19-26)23-10-7-11-24(18-23)29(32)37/h7,10-11,18,22,25-28,33,36H,4-6,8-9,12-17,19-21H2,1-3H3,(H2,32,37)/t25?,26?,27?,28-/m0/s1
• InChIKey: JUCYXONUDQHDPV-OYGGZRDRSA-N
• XLogP: 4.04
• TPSA: 98.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.77
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[8-[2-[[(2S)-4-(tert-butylamino)-2-hydroxybutanoyl]-(cyclohexylmethyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?

The IUPAC name of 3-[8-[2-[[(2S)-4-(tert-butylamino)-2-hydroxybutanoyl]-(cyclohexylmethyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide (CID 68546030) is 3-[8-[2-[[(2S)-4-(tert-butylamino)-2-hydroxybutanoyl]-(cyclohexylmethyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide.

What is the SMILES notation for 3-[8-[2-[[(2S)-4-(tert-butylamino)-2-hydroxybutanoyl]-(cyclohexylmethyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?

The canonical SMILES for 3-[8-[2-[[(2S)-4-(tert-butylamino)-2-hydroxybutanoyl]-(cyclohexylmethyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide is CC(C)(C)NCC[C@H](O)C(=O)N(CCN1C2CCC1CC(c1cccc(C(N)=O)c1)C2)CC1CCCCC1.

What is the InChIKey of 3-[8-[2-[[(2S)-4-(tert-butylamino)-2-hydroxybutanoyl]-(cyclohexylmethyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?

The InChIKey is JUCYXONUDQHDPV-OYGGZRDRSA-N. The full InChI is InChI=1S/C31H50N4O3/c1-31(2,3)33-15-14-28(36)30(38)34(21-22-8-5-4-6-9-22)16-17-35-26-12-13-27(35)20-25(19-26)23-10-7-11-24(18-23)29(32)37/h7,10-11,18,22,25-28,33,36H,4-6,8-9,12-17,19-21H2,1-3H3,(H2,32,37)/t25?,26?,27?,28-/m0/s1.

What are the key properties of 3-[8-[2-[[(2S)-4-(tert-butylamino)-2-hydroxybutanoyl]-(cyclohexylmethyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?

3-[8-[2-[[(2S)-4-(tert-butylamino)-2-hydroxybutanoyl]-(cyclohexylmethyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide has a molecular weight of 526.77 g/mol, XLogP of 4.04, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-[2-[[(2S)-4-(tert-butylamino)-2-hydroxybutanoyl]-(cyclohexylmethyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide is sourced from PubChem (CID 68546030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).