[(E,2R,3S)-2-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoctadec-4-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C48H58F9NO8 — CID 100982531

IUPAC[(E,2R,3S)-2-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoctadec-4-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCCCCCCCCCCCCC/C=C/[C@H](OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)[C@@H](COC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)NC(=O)[C@](OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C48H58F9NO8/c1-5-6-7-8-9-10-11-12-13-14-15-16-26-33-39(66-42(61)45(64-4,48(55,56)57)37-31-24-19-25-32-37)38(58-40(59)43(62-2,46(49,50)51)35-27-20-17-21-28-35)34-65-41(60)44(63-3,47(52,53)54)36-29-22-18-23-30-36/h17-33,38-39H,5-16,34H2,1-4H3,(H,58,59)/b33-26+/t38-,39+,43-,44-,45-/m1/s1
InChIKeyADWLJCZQFIFBCN-IFKANEFUSA-N
MW947.97 g/mol
LogP11.50
Rot. Bonds27

About [(E,2R,3S)-2-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoctadec-4-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(E,2R,3S)-2-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoctadec-4-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 100982531) has the molecular formula C48H58F9NO8 and a molecular weight of 947.97 g/mol. Its IUPAC name is [(E,2R,3S)-2-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoctadec-4-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(E,2R,3S)-2-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoctadec-4-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID100982531
Molecular FormulaC48H58F9NO8
Molecular Weight947.97 g/mol
Exact Mass947.40
IUPAC Name[(E,2R,3S)-2-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoctadec-4-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCCCCCCCCCCCCC/C=C/[C@H](OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)[C@@H](COC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)NC(=O)[C@](OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C48H58F9NO8/c1-5-6-7-8-9-10-11-12-13-14-15-16-26-33-39(66-42(61)45(64-4,48(55,56)57)37-31-24-19-25-32-37)38(58-40(59)43(62-2,46(49,50)51)35-27-20-17-21-28-35)34-65-41(60)44(63-3,47(52,53)54)36-29-22-18-23-30-36/h17-33,38-39H,5-16,34H2,1-4H3,(H,58,59)/b33-26+/t38-,39+,43-,44-,45-/m1/s1
InChIKeyADWLJCZQFIFBCN-IFKANEFUSA-N
XLogP11.50
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds27
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.97
LogP ≤ 511.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(E,2R,3S)-2-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoctadec-4-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate with MolForge

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Related Compounds

[(E)-2-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxy-3-(trifluoromethyl)dec-4-enyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10818223
[(E,3S)-14-methyldocos-4-en-1-yn-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10697920
[(E,1S)-1-[(2S,3S)-3-methyloxiran-2-yl]hept-2-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10715166
[(2R)-1,1,1-trifluorooctan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 102428011
[(3R,4S)-3-methyldec-1-en-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 162538357
[(3R,4E,23Z)-11-methylhexacosa-4,23-dien-1,25-diyn-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10841285
(2R)-N-[(3S)-4-butyl-4-hydroxy-2-methyloctan-3-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide
CID 10252194
ethyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 156904560
[(1S,2R)-2-[[(Z)-octadec-9-enoyl]amino]cyclopropyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 42637940
ethyl (2R)-3-methyl-2-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]butanoate
CID 11371864
methyl (2S,3S)-3-methyl-2-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]pentanoate
CID 102095413
[(E,5S)-7-phenyl-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhept-3-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 46915248

Frequently Asked Questions

What is the IUPAC name of [(E,2R,3S)-2-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoctadec-4-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(E,2R,3S)-2-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoctadec-4-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 100982531) is [(E,2R,3S)-2-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoctadec-4-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(E,2R,3S)-2-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoctadec-4-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(E,2R,3S)-2-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoctadec-4-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CCCCCCCCCCCCC/C=C/[C@H](OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)[C@@H](COC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)NC(=O)[C@](OC)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(E,2R,3S)-2-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoctadec-4-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is ADWLJCZQFIFBCN-IFKANEFUSA-N. The full InChI is InChI=1S/C48H58F9NO8/c1-5-6-7-8-9-10-11-12-13-14-15-16-26-33-39(66-42(61)45(64-4,48(55,56)57)37-31-24-19-25-32-37)38(58-40(59)43(62-2,46(49,50)51)35-27-20-17-21-28-35)34-65-41(60)44(63-3,47(52,53)54)36-29-22-18-23-30-36/h17-33,38-39H,5-16,34H2,1-4H3,(H,58,59)/b33-26+/t38-,39+,43-,44-,45-/m1/s1.
What are the key properties of [(E,2R,3S)-2-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoctadec-4-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(E,2R,3S)-2-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoctadec-4-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 947.97 g/mol, XLogP of 11.50, 27 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2R,3S)-2-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoctadec-4-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 100982531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).