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

C32H32F8N4O5 — CID 86577957

IUPAC[(3S,6R)-6-[2-[2-[[(2S,3S)-2-amino-3-(4-fluorophenyl)-3-[3-(trifluoromethoxy)phenyl]propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
SMILESN[C@H](C(=O)Nc1cccc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1)[C@@H](c1ccc(F)cc1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C32H32F8N4O5/c33-20-9-7-18(8-10-20)27(19-3-1-4-22(13-19)49-32(38,39)40)28(41)29(45)44-26-6-2-5-25(34)24(26)12-11-23-14-42-21(15-47-23)16-48-30(46)43-17-31(35,36)37/h1-10,13,21,23,27-28,42H,11-12,14-17,41H2,(H,43,46)(H,44,45)/t21-,23+,27-,28-/m0/s1
InChIKeyYKJQRXZGDWKBDW-HNEOCMPFSA-N
MW704.62 g/mol
LogP5.54
Rot. Bonds12

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

[(3S,6R)-6-[2-[2-[[(2S,3S)-2-amino-3-(4-fluorophenyl)-3-[3-(trifluoromethoxy)phenyl]propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate (PubChem CID 86577957) has the molecular formula C32H32F8N4O5 and a molecular weight of 704.62 g/mol. Its IUPAC name is [(3S,6R)-6-[2-[2-[[(2S,3S)-2-amino-3-(4-fluorophenyl)-3-[3-(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,3S)-2-amino-3-(4-fluorophenyl)-3-[3-(trifluoromethoxy)phenyl]propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
PubChem CID86577957
Molecular FormulaC32H32F8N4O5
Molecular Weight704.62 g/mol
Exact Mass704.22
IUPAC Name[(3S,6R)-6-[2-[2-[[(2S,3S)-2-amino-3-(4-fluorophenyl)-3-[3-(trifluoromethoxy)phenyl]propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
SMILESN[C@H](C(=O)Nc1cccc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1)[C@@H](c1ccc(F)cc1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C32H32F8N4O5/c33-20-9-7-18(8-10-20)27(19-3-1-4-22(13-19)49-32(38,39)40)28(41)29(45)44-26-6-2-5-25(34)24(26)12-11-23-14-42-21(15-47-23)16-48-30(46)43-17-31(35,36)37/h1-10,13,21,23,27-28,42H,11-12,14-17,41H2,(H,43,46)(H,44,45)/t21-,23+,27-,28-/m0/s1
InChIKeyYKJQRXZGDWKBDW-HNEOCMPFSA-N
XLogP5.54
TPSA123.94 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.62
LogP ≤ 55.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-6-[2-[2-[[(2S,3S)-2-amino-3-(4-fluorophenyl)-3-[3-(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,3S)-2-amino-3-(4-fluorophenyl)-3-[3-(trifluoromethoxy)phenyl]propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate (CID 86577957) is [(3S,6R)-6-[2-[2-[[(2S,3S)-2-amino-3-(4-fluorophenyl)-3-[3-(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,3S)-2-amino-3-(4-fluorophenyl)-3-[3-(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,3S)-2-amino-3-(4-fluorophenyl)-3-[3-(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@@H](c1ccc(F)cc1)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of [(3S,6R)-6-[2-[2-[[(2S,3S)-2-amino-3-(4-fluorophenyl)-3-[3-(trifluoromethoxy)phenyl]propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
The InChIKey is YKJQRXZGDWKBDW-HNEOCMPFSA-N. The full InChI is InChI=1S/C32H32F8N4O5/c33-20-9-7-18(8-10-20)27(19-3-1-4-22(13-19)49-32(38,39)40)28(41)29(45)44-26-6-2-5-25(34)24(26)12-11-23-14-42-21(15-47-23)16-48-30(46)43-17-31(35,36)37/h1-10,13,21,23,27-28,42H,11-12,14-17,41H2,(H,43,46)(H,44,45)/t21-,23+,27-,28-/m0/s1.
What are the key properties of [(3S,6R)-6-[2-[2-[[(2S,3S)-2-amino-3-(4-fluorophenyl)-3-[3-(trifluoromethoxy)phenyl]propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
[(3S,6R)-6-[2-[2-[[(2S,3S)-2-amino-3-(4-fluorophenyl)-3-[3-(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,3S)-2-amino-3-(4-fluorophenyl)-3-[3-(trifluoromethoxy)phenyl]propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 86577957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).