2-[[2-[benzoyl(2-methylpropyl)amino]-5-[3-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid

C40H35F3N2O4 — CID 90690590

IUPAC2-[[2-[benzoyl(2-methylpropyl)amino]-5-[3-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
SMILESCC(C)CN(C(=O)c1ccccc1)c1ccc(-c2cccc(C(F)(F)F)c2)cc1C(=O)NC(Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C40H35F3N2O4/c1-26(2)25-45(38(47)30-12-7-4-8-13-30)36-21-20-32(31-14-9-15-33(23-31)40(41,42)43)24-34(36)37(46)44-35(39(48)49)22-27-16-18-29(19-17-27)28-10-5-3-6-11-28/h3-21,23-24,26,35H,22,25H2,1-2H3,(H,44,46)(H,48,49)
InChIKeyHQALFNKUXMWDAL-UHFFFAOYSA-N
MW664.72 g/mol
LogP8.77
Rot. Bonds11

About 2-[[2-[benzoyl(2-methylpropyl)amino]-5-[3-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid

2-[[2-[benzoyl(2-methylpropyl)amino]-5-[3-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid (PubChem CID 90690590) has the molecular formula C40H35F3N2O4 and a molecular weight of 664.72 g/mol. Its IUPAC name is 2-[[2-[benzoyl(2-methylpropyl)amino]-5-[3-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[2-[benzoyl(2-methylpropyl)amino]-5-[3-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
PubChem CID90690590
Molecular FormulaC40H35F3N2O4
Molecular Weight664.72 g/mol
Exact Mass664.25
IUPAC Name2-[[2-[benzoyl(2-methylpropyl)amino]-5-[3-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
SMILESCC(C)CN(C(=O)c1ccccc1)c1ccc(-c2cccc(C(F)(F)F)c2)cc1C(=O)NC(Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C40H35F3N2O4/c1-26(2)25-45(38(47)30-12-7-4-8-13-30)36-21-20-32(31-14-9-15-33(23-31)40(41,42)43)24-34(36)37(46)44-35(39(48)49)22-27-16-18-29(19-17-27)28-10-5-3-6-11-28/h3-21,23-24,26,35H,22,25H2,1-2H3,(H,44,46)(H,48,49)
InChIKeyHQALFNKUXMWDAL-UHFFFAOYSA-N
XLogP8.77
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.72
LogP ≤ 58.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[2-[benzoyl(2-methylpropyl)amino]-5-[3-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid with MolForge

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Related Compounds

(2S)-3-(4-phenylphenyl)-2-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
CID 58718027
(2R)-2-[(2-phenylmethoxybenzoyl)amino]-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 118722738
(2R)-3-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 9437907
(2S)-2-[[4-[3,5-bis(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 58717566
methyl (2S)-3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2-[[2-hydroxy-5-[3-(trifluoromethyl)phenyl]benzoyl]amino]propanoate
CID 58717817
(2S)-2-[[3-(4-ethylphenyl)benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 58717530
2-[[(2S)-2-[[5-(3-chloro-4-fluorophenyl)-2-hydroxybenzoyl]amino]-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 69208114
(2S)-2-[[2-[(4-tert-butylbenzoyl)amino]-5-[3-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-cyclohexa-1,3-dien-5-yn-1-ylphenyl)propanoic acid
CID 142862153
2-hydroxy-N-[(2S)-4-hydroxy-1-[4-(3-nitrophenyl)phenyl]-3-oxopentan-2-yl]-5-[3-(trifluoromethyl)phenyl]benzamide
CID 67555968
(2S)-3-[4-(4-phenoxyphenyl)phenyl]-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
CID 58718059
(2S)-2-[[5-chloro-2-(N-(4-phenylbenzoyl)-4-propan-2-yloxyanilino)benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 58718042
(2S)-3-[4-(4-aminophenyl)phenyl]-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
CID 58718001

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[benzoyl(2-methylpropyl)amino]-5-[3-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid?
The IUPAC name of 2-[[2-[benzoyl(2-methylpropyl)amino]-5-[3-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid (CID 90690590) is 2-[[2-[benzoyl(2-methylpropyl)amino]-5-[3-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid.
What is the SMILES notation for 2-[[2-[benzoyl(2-methylpropyl)amino]-5-[3-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid?
The canonical SMILES for 2-[[2-[benzoyl(2-methylpropyl)amino]-5-[3-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid is CC(C)CN(C(=O)c1ccccc1)c1ccc(-c2cccc(C(F)(F)F)c2)cc1C(=O)NC(Cc1ccc(-c2ccccc2)cc1)C(=O)O.
What is the InChIKey of 2-[[2-[benzoyl(2-methylpropyl)amino]-5-[3-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid?
The InChIKey is HQALFNKUXMWDAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35F3N2O4/c1-26(2)25-45(38(47)30-12-7-4-8-13-30)36-21-20-32(31-14-9-15-33(23-31)40(41,42)43)24-34(36)37(46)44-35(39(48)49)22-27-16-18-29(19-17-27)28-10-5-3-6-11-28/h3-21,23-24,26,35H,22,25H2,1-2H3,(H,44,46)(H,48,49).
What are the key properties of 2-[[2-[benzoyl(2-methylpropyl)amino]-5-[3-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid?
2-[[2-[benzoyl(2-methylpropyl)amino]-5-[3-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid has a molecular weight of 664.72 g/mol, XLogP of 8.77, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[benzoyl(2-methylpropyl)amino]-5-[3-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid is sourced from PubChem (CID 90690590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).