methyl (2S)-2-[[2-hydroxy-5-[[2-[3-[4-(trifluoromethyl)phenyl]phenyl]acetyl]amino]benzoyl]amino]-3-(4-phenylphenyl)propanoate

C38H31F3N2O5 — CID 59852556

IUPACmethyl (2S)-2-[[2-hydroxy-5-[[2-[3-[4-(trifluoromethyl)phenyl]phenyl]acetyl]amino]benzoyl]amino]-3-(4-phenylphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1cc(NC(=O)Cc2cccc(-c3ccc(C(F)(F)F)cc3)c2)ccc1O
InChIInChI=1S/C38H31F3N2O5/c1-48-37(47)33(21-24-10-12-27(13-11-24)26-7-3-2-4-8-26)43-36(46)32-23-31(18-19-34(32)44)42-35(45)22-25-6-5-9-29(20-25)28-14-16-30(17-15-28)38(39,40)41/h2-20,23,33,44H,21-22H2,1H3,(H,42,45)(H,43,46)/t33-/m0/s1
InChIKeyUODTVBNTOUAPTK-XIFFEERXSA-N
MW652.67 g/mol
LogP7.44
Rot. Bonds10

About methyl (2S)-2-[[2-hydroxy-5-[[2-[3-[4-(trifluoromethyl)phenyl]phenyl]acetyl]amino]benzoyl]amino]-3-(4-phenylphenyl)propanoate

methyl (2S)-2-[[2-hydroxy-5-[[2-[3-[4-(trifluoromethyl)phenyl]phenyl]acetyl]amino]benzoyl]amino]-3-(4-phenylphenyl)propanoate (PubChem CID 59852556) has the molecular formula C38H31F3N2O5 and a molecular weight of 652.67 g/mol. Its IUPAC name is methyl (2S)-2-[[2-hydroxy-5-[[2-[3-[4-(trifluoromethyl)phenyl]phenyl]acetyl]amino]benzoyl]amino]-3-(4-phenylphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-hydroxy-5-[[2-[3-[4-(trifluoromethyl)phenyl]phenyl]acetyl]amino]benzoyl]amino]-3-(4-phenylphenyl)propanoate
PubChem CID59852556
Molecular FormulaC38H31F3N2O5
Molecular Weight652.67 g/mol
Exact Mass652.22
IUPAC Namemethyl (2S)-2-[[2-hydroxy-5-[[2-[3-[4-(trifluoromethyl)phenyl]phenyl]acetyl]amino]benzoyl]amino]-3-(4-phenylphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1cc(NC(=O)Cc2cccc(-c3ccc(C(F)(F)F)cc3)c2)ccc1O
InChIInChI=1S/C38H31F3N2O5/c1-48-37(47)33(21-24-10-12-27(13-11-24)26-7-3-2-4-8-26)43-36(46)32-23-31(18-19-34(32)44)42-35(45)22-25-6-5-9-29(20-25)28-14-16-30(17-15-28)38(39,40)41/h2-20,23,33,44H,21-22H2,1H3,(H,42,45)(H,43,46)/t33-/m0/s1
InChIKeyUODTVBNTOUAPTK-XIFFEERXSA-N
XLogP7.44
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.67
LogP ≤ 57.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2-[[2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate
CID 59852555
methyl (2S)-3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2-[[2-hydroxy-5-[3-(trifluoromethyl)phenyl]benzoyl]amino]propanoate
CID 58717817
methyl (2S)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[[2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate
CID 58717761
methyl (2S)-3-phenyl-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanoate
CID 8010923
methyl (2S)-2-[[2-hydroxy-5-(3-hydroxy-4-methoxyphenyl)benzoyl]amino]-3-(4-phenylphenyl)propanoate
CID 142862263
methyl (2S)-2-[[2-hydroxy-5-(3-nitrophenyl)benzoyl]amino]-3-(4-phenylphenyl)propanoate
CID 58717845
methyl 2-[[5-(3-chloro-4-fluorophenyl)-2-hydroxybenzoyl]amino]-3-[4-(3-chloro-4-fluorophenyl)phenyl]propanoate
CID 69208822
methyl (2S)-3-[4-(4-fluorophenyl)phenyl]-2-[(3-hydroxynaphthalene-2-carbonyl)amino]propanoate
CID 69207172
methyl (2S)-3-phenyl-2-[3-(trifluoromethyl)anilino]propanoate
CID 162417638
methyl 2-[[2-(benzenesulfonamido)-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-[4-(3-chloro-4-fluorophenyl)phenyl]propanoate
CID 68868552
(2S)-3-(4-phenylphenyl)-2-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
CID 58718027
2-[(1-methoxy-1-oxo-3-pyridin-4-ylpropan-2-yl)carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 76622920

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-hydroxy-5-[[2-[3-[4-(trifluoromethyl)phenyl]phenyl]acetyl]amino]benzoyl]amino]-3-(4-phenylphenyl)propanoate?
The IUPAC name of methyl (2S)-2-[[2-hydroxy-5-[[2-[3-[4-(trifluoromethyl)phenyl]phenyl]acetyl]amino]benzoyl]amino]-3-(4-phenylphenyl)propanoate (CID 59852556) is methyl (2S)-2-[[2-hydroxy-5-[[2-[3-[4-(trifluoromethyl)phenyl]phenyl]acetyl]amino]benzoyl]amino]-3-(4-phenylphenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-[[2-hydroxy-5-[[2-[3-[4-(trifluoromethyl)phenyl]phenyl]acetyl]amino]benzoyl]amino]-3-(4-phenylphenyl)propanoate?
The canonical SMILES for methyl (2S)-2-[[2-hydroxy-5-[[2-[3-[4-(trifluoromethyl)phenyl]phenyl]acetyl]amino]benzoyl]amino]-3-(4-phenylphenyl)propanoate is COC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1cc(NC(=O)Cc2cccc(-c3ccc(C(F)(F)F)cc3)c2)ccc1O.
What is the InChIKey of methyl (2S)-2-[[2-hydroxy-5-[[2-[3-[4-(trifluoromethyl)phenyl]phenyl]acetyl]amino]benzoyl]amino]-3-(4-phenylphenyl)propanoate?
The InChIKey is UODTVBNTOUAPTK-XIFFEERXSA-N. The full InChI is InChI=1S/C38H31F3N2O5/c1-48-37(47)33(21-24-10-12-27(13-11-24)26-7-3-2-4-8-26)43-36(46)32-23-31(18-19-34(32)44)42-35(45)22-25-6-5-9-29(20-25)28-14-16-30(17-15-28)38(39,40)41/h2-20,23,33,44H,21-22H2,1H3,(H,42,45)(H,43,46)/t33-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-hydroxy-5-[[2-[3-[4-(trifluoromethyl)phenyl]phenyl]acetyl]amino]benzoyl]amino]-3-(4-phenylphenyl)propanoate?
methyl (2S)-2-[[2-hydroxy-5-[[2-[3-[4-(trifluoromethyl)phenyl]phenyl]acetyl]amino]benzoyl]amino]-3-(4-phenylphenyl)propanoate has a molecular weight of 652.67 g/mol, XLogP of 7.44, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-hydroxy-5-[[2-[3-[4-(trifluoromethyl)phenyl]phenyl]acetyl]amino]benzoyl]amino]-3-(4-phenylphenyl)propanoate is sourced from PubChem (CID 59852556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).