[(3S,6R)-6-[2-[2-[[(2S)-2-amino-3-(4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate

C32H32F8N4O5 — CID 73438181

About [(3S,6R)-6-[2-[2-[[(2S)-2-amino-3-(4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate

[(3S,6R)-6-[2-[2-[[(2S)-2-amino-3-(4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate (PubChem CID 73438181) has the molecular formula C32H32F8N4O5 and a molecular weight of 704.62 g/mol. Its IUPAC name is [(3S,6R)-6-[2-[2-[[(2S)-2-amino-3-(4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate.

Molecular Properties

• Compound Name: [(3S,6R)-6-[2-[2-[[(2S)-2-amino-3-(4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
• PubChem CID: 73438181
• Molecular Formula: C32H32F8N4O5
• Molecular Weight: 704.62 g/mol
• Exact Mass: 704.22
• IUPAC Name: [(3S,6R)-6-[2-[2-[[(2S)-2-amino-3-(4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
• SMILES: N[C@H](C(=O)Nc1cccc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1)C(c1ccc(F)cc1)c1ccc(OC(F)(F)F)cc1
• InChI: InChI=1S/C32H32F8N4O5/c33-20-8-4-18(5-9-20)27(19-6-10-22(11-7-19)49-32(38,39)40)28(41)29(45)44-26-3-1-2-25(34)24(26)13-12-23-14-42-21(15-47-23)16-48-30(46)43-17-31(35,36)37/h1-11,21,23,27-28,42H,12-17,41H2,(H,43,46)(H,44,45)/t21-,23+,27?,28-/m0/s1
• InChIKey: AAGRPRABOWUKSQ-ZUSMOFNQSA-N
• XLogP: 5.54
• TPSA: 123.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.62
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-6-[2-[2-[[(2S)-2-amino-3-(4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?

The IUPAC name of [(3S,6R)-6-[2-[2-[[(2S)-2-amino-3-(4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate (CID 73438181) is [(3S,6R)-6-[2-[2-[[(2S)-2-amino-3-(4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate.

What is the SMILES notation for [(3S,6R)-6-[2-[2-[[(2S)-2-amino-3-(4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?

The canonical SMILES for [(3S,6R)-6-[2-[2-[[(2S)-2-amino-3-(4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate is N[C@H](C(=O)Nc1cccc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1)C(c1ccc(F)cc1)c1ccc(OC(F)(F)F)cc1.

What is the InChIKey of [(3S,6R)-6-[2-[2-[[(2S)-2-amino-3-(4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?

The InChIKey is AAGRPRABOWUKSQ-ZUSMOFNQSA-N. The full InChI is InChI=1S/C32H32F8N4O5/c33-20-8-4-18(5-9-20)27(19-6-10-22(11-7-19)49-32(38,39)40)28(41)29(45)44-26-3-1-2-25(34)24(26)13-12-23-14-42-21(15-47-23)16-48-30(46)43-17-31(35,36)37/h1-11,21,23,27-28,42H,12-17,41H2,(H,43,46)(H,44,45)/t21-,23+,27?,28-/m0/s1.

What are the key properties of [(3S,6R)-6-[2-[2-[[(2S)-2-amino-3-(4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?

[(3S,6R)-6-[2-[2-[[(2S)-2-amino-3-(4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate has a molecular weight of 704.62 g/mol, XLogP of 5.54, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,6R)-6-[2-[2-[[(2S)-2-amino-3-(4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 73438181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).