benzyl (2S)-2-[[2-[tert-butylcarbamoyl-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]amino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]propanoate

C32H43F6N3O9 — CID 102053940

About benzyl (2S)-2-[[2-[tert-butylcarbamoyl-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]amino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]propanoate

benzyl (2S)-2-[[2-[tert-butylcarbamoyl-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]amino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]propanoate (PubChem CID 102053940) has the molecular formula C32H43F6N3O9 and a molecular weight of 727.70 g/mol. Its IUPAC name is benzyl (2S)-2-[[2-[tert-butylcarbamoyl-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]amino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]propanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[2-[tert-butylcarbamoyl-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]amino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]propanoate
• PubChem CID: 102053940
• Molecular Formula: C32H43F6N3O9
• Molecular Weight: 727.70 g/mol
• Exact Mass: 727.29
• IUPAC Name: benzyl (2S)-2-[[2-[tert-butylcarbamoyl-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]amino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]propanoate
• SMILES: C[C@H](NC(=O)C(C(C(F)(F)F)C(F)(F)F)N(C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21)C(=O)NC(C)(C)C)C(=O)OCc1ccccc1
• InChI: InChI=1S/C32H43F6N3O9/c1-16(25(43)45-15-17-12-10-9-11-13-17)39-24(42)19(23(31(33,34)35)32(36,37)38)41(27(44)40-28(2,3)4)14-18-20-21(48-29(5,6)47-20)22-26(46-18)50-30(7,8)49-22/h9-13,16,18-23,26H,14-15H2,1-8H3,(H,39,42)(H,40,44)/t16-,18+,19?,20-,21-,22+,26+/m0/s1
• InChIKey: MHDPKILCWZKEFN-ZROUNVDXSA-N
• XLogP: 4.55
• TPSA: 133.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	727.70
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[2-[tert-butylcarbamoyl-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]amino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]propanoate?

The IUPAC name of benzyl (2S)-2-[[2-[tert-butylcarbamoyl-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]amino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]propanoate (CID 102053940) is benzyl (2S)-2-[[2-[tert-butylcarbamoyl-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]amino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]propanoate.

What is the SMILES notation for benzyl (2S)-2-[[2-[tert-butylcarbamoyl-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]amino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]propanoate?

The canonical SMILES for benzyl (2S)-2-[[2-[tert-butylcarbamoyl-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]amino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]propanoate is C[C@H](NC(=O)C(C(C(F)(F)F)C(F)(F)F)N(C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21)C(=O)NC(C)(C)C)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S)-2-[[2-[tert-butylcarbamoyl-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]amino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]propanoate?

The InChIKey is MHDPKILCWZKEFN-ZROUNVDXSA-N. The full InChI is InChI=1S/C32H43F6N3O9/c1-16(25(43)45-15-17-12-10-9-11-13-17)39-24(42)19(23(31(33,34)35)32(36,37)38)41(27(44)40-28(2,3)4)14-18-20-21(48-29(5,6)47-20)22-26(46-18)50-30(7,8)49-22/h9-13,16,18-23,26H,14-15H2,1-8H3,(H,39,42)(H,40,44)/t16-,18+,19?,20-,21-,22+,26+/m0/s1.

What are the key properties of benzyl (2S)-2-[[2-[tert-butylcarbamoyl-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]amino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]propanoate?

benzyl (2S)-2-[[2-[tert-butylcarbamoyl-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]amino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]propanoate has a molecular weight of 727.70 g/mol, XLogP of 4.55, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[2-[tert-butylcarbamoyl-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]amino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]propanoate is sourced from PubChem (CID 102053940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).