2-[[(2S)-2-[[5-(3-chloro-4-fluorophenyl)-2-hydroxybenzoyl]amino]-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C38H29ClF4N2O6 — CID 69208114

IUPAC2-[[(2S)-2-[[5-(3-chloro-4-fluorophenyl)-2-hydroxybenzoyl]amino]-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(-c2cccc(C(F)(F)F)c2)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)O)c1cc(-c2ccc(F)c(Cl)c2)ccc1O
InChIInChI=1S/C38H29ClF4N2O6/c39-30-20-26(10-14-31(30)40)25-11-15-34(47)29(19-25)35(48)44-32(36(49)45-33(37(50)51)17-22-6-12-28(46)13-7-22)16-21-4-8-23(9-5-21)24-2-1-3-27(18-24)38(41,42)43/h1-15,18-20,32-33,46-47H,16-17H2,(H,44,48)(H,45,49)(H,50,51)/t32-,33?/m0/s1
InChIKeyOCCFQKUJBYWMDJ-JEFWXSHNSA-N
MW721.10 g/mol
LogP7.40
Rot. Bonds11

About 2-[[(2S)-2-[[5-(3-chloro-4-fluorophenyl)-2-hydroxybenzoyl]amino]-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

2-[[(2S)-2-[[5-(3-chloro-4-fluorophenyl)-2-hydroxybenzoyl]amino]-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 69208114) has the molecular formula C38H29ClF4N2O6 and a molecular weight of 721.10 g/mol. Its IUPAC name is 2-[[(2S)-2-[[5-(3-chloro-4-fluorophenyl)-2-hydroxybenzoyl]amino]-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[(2S)-2-[[5-(3-chloro-4-fluorophenyl)-2-hydroxybenzoyl]amino]-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID69208114
Molecular FormulaC38H29ClF4N2O6
Molecular Weight721.10 g/mol
Exact Mass720.17
IUPAC Name2-[[(2S)-2-[[5-(3-chloro-4-fluorophenyl)-2-hydroxybenzoyl]amino]-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(-c2cccc(C(F)(F)F)c2)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)O)c1cc(-c2ccc(F)c(Cl)c2)ccc1O
InChIInChI=1S/C38H29ClF4N2O6/c39-30-20-26(10-14-31(30)40)25-11-15-34(47)29(19-25)35(48)44-32(36(49)45-33(37(50)51)17-22-6-12-28(46)13-7-22)16-21-4-8-23(9-5-21)24-2-1-3-27(18-24)38(41,42)43/h1-15,18-20,32-33,46-47H,16-17H2,(H,44,48)(H,45,49)(H,50,51)/t32-,33?/m0/s1
InChIKeyOCCFQKUJBYWMDJ-JEFWXSHNSA-N
XLogP7.40
TPSA135.96 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.10
LogP ≤ 57.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 2-[[(2S)-2-[[5-(3-chloro-4-fluorophenyl)-2-hydroxybenzoyl]amino]-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid with MolForge

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Related Compounds

methyl (2S)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[[2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate
CID 58717761
N-[3-[4-(3-chloro-4-fluorophenyl)phenyl]-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzamide
CID 91238770
methyl 2-[[5-(3-chloro-4-fluorophenyl)-2-hydroxybenzoyl]amino]-3-[4-(3-chloro-4-fluorophenyl)phenyl]propanoate
CID 69208822
methyl (2S)-3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2-[[2-hydroxy-5-[3-(trifluoromethyl)phenyl]benzoyl]amino]propanoate
CID 58717817
(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
2-hydroxy-N-[(2S)-4-hydroxy-1-[4-(3-nitrophenyl)phenyl]-3-oxopentan-2-yl]-5-[3-(trifluoromethyl)phenyl]benzamide
CID 67555968
N-[2-[4-(3-chloro-4-fluorophenyl)phenyl]-1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzamide
CID 11239188
(2S)-2-[[5-(3-chloro-4-fluorophenyl)pyridine-2-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 58718071
methyl 3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2-[[2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate
CID 59852555
2-[[2-[benzoyl(2-methylpropyl)amino]-5-[3-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 90690590
methyl 2-[[2-(benzenesulfonamido)-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-[4-(3-chloro-4-fluorophenyl)phenyl]propanoate
CID 68868552

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[5-(3-chloro-4-fluorophenyl)-2-hydroxybenzoyl]amino]-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of 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) is 2-[[(2S)-2-[[5-(3-chloro-4-fluorophenyl)-2-hydroxybenzoyl]amino]-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for 2-[[(2S)-2-[[5-(3-chloro-4-fluorophenyl)-2-hydroxybenzoyl]amino]-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for 2-[[(2S)-2-[[5-(3-chloro-4-fluorophenyl)-2-hydroxybenzoyl]amino]-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is O=C(N[C@@H](Cc1ccc(-c2cccc(C(F)(F)F)c2)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)O)c1cc(-c2ccc(F)c(Cl)c2)ccc1O.
What is the InChIKey of 2-[[(2S)-2-[[5-(3-chloro-4-fluorophenyl)-2-hydroxybenzoyl]amino]-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is OCCFQKUJBYWMDJ-JEFWXSHNSA-N. The full InChI is InChI=1S/C38H29ClF4N2O6/c39-30-20-26(10-14-31(30)40)25-11-15-34(47)29(19-25)35(48)44-32(36(49)45-33(37(50)51)17-22-6-12-28(46)13-7-22)16-21-4-8-23(9-5-21)24-2-1-3-27(18-24)38(41,42)43/h1-15,18-20,32-33,46-47H,16-17H2,(H,44,48)(H,45,49)(H,50,51)/t32-,33?/m0/s1.
What are the key properties of 2-[[(2S)-2-[[5-(3-chloro-4-fluorophenyl)-2-hydroxybenzoyl]amino]-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
2-[[(2S)-2-[[5-(3-chloro-4-fluorophenyl)-2-hydroxybenzoyl]amino]-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 721.10 g/mol, XLogP of 7.40, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[[5-(3-chloro-4-fluorophenyl)-2-hydroxybenzoyl]amino]-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 69208114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).