(2S)-2-[[(2R)-1-acetylpyrrolidin-2-yl]methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid

C36H33F3N2O4 — CID 11548993

IUPAC(2S)-2-[[(2R)-1-acetylpyrrolidin-2-yl]methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
SMILESCC(=O)N1CCC[C@@H]1CN(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C36H33F3N2O4/c1-24(42)40-21-5-8-32(40)23-41(33(35(44)45)22-25-9-11-27(12-10-25)26-6-3-2-4-7-26)34(43)30-15-13-28(14-16-30)29-17-19-31(20-18-29)36(37,38)39/h2-4,6-7,9-20,32-33H,5,8,21-23H2,1H3,(H,44,45)/t32-,33+/m1/s1
InChIKeyUAGXYVKHYRXQPB-SAIUNTKASA-N
MW614.66 g/mol
LogP7.19
Rot. Bonds9

About (2S)-2-[[(2R)-1-acetylpyrrolidin-2-yl]methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid

(2S)-2-[[(2R)-1-acetylpyrrolidin-2-yl]methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid (PubChem CID 11548993) has the molecular formula C36H33F3N2O4 and a molecular weight of 614.66 g/mol. Its IUPAC name is (2S)-2-[[(2R)-1-acetylpyrrolidin-2-yl]methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-1-acetylpyrrolidin-2-yl]methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
PubChem CID11548993
Molecular FormulaC36H33F3N2O4
Molecular Weight614.66 g/mol
Exact Mass614.24
IUPAC Name(2S)-2-[[(2R)-1-acetylpyrrolidin-2-yl]methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
SMILESCC(=O)N1CCC[C@@H]1CN(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C36H33F3N2O4/c1-24(42)40-21-5-8-32(40)23-41(33(35(44)45)22-25-9-11-27(12-10-25)26-6-3-2-4-7-26)34(43)30-15-13-28(14-16-30)29-17-19-31(20-18-29)36(37,38)39/h2-4,6-7,9-20,32-33H,5,8,21-23H2,1H3,(H,44,45)/t32-,33+/m1/s1
InChIKeyUAGXYVKHYRXQPB-SAIUNTKASA-N
XLogP7.19
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.66
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[(2S)-1-(2-methoxycarbonylphenyl)sulfonylpyrrolidin-2-yl]methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 58717955
methyl (2S)-2-[[(2S)-1-(2-methylsulfonylphenyl)sulfonylpyrrolidin-2-yl]methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoate
CID 58717993
2-[2-[[(1S)-1-carboxy-2-(4-phenylphenyl)ethyl]-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]ethylsulfamoyl]benzoic acid
CID 58717700
(2S)-2-[2-[(1-methylimidazol-4-yl)sulfonylamino]ethyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 58717794
(2S)-2-[(5-tert-butyl-2-hydroxyphenyl)methyl-(4-phenylbenzoyl)amino]-3-(4-phenylphenyl)propanoic acid
CID 58717737
[2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[4-(trifluoromethyl)phenyl]phenyl]methanone
CID 67371292
CID 142862160
CID 142862160
(2S)-2-[[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-benzoylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 67870089
(2S)-2-[[5-tert-butyl-2-(4-phenylbenzoyl)oxyphenyl]methyl-(4-phenylbenzoyl)amino]-3-(4-phenylphenyl)propanoic acid
CID 58718014
2-methyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one;hydrochloride
CID 119649401
(2S)-3-[4-(4-phenoxyphenyl)phenyl]-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
CID 58718059
2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 67384914

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-1-acetylpyrrolidin-2-yl]methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid?
The IUPAC name of (2S)-2-[[(2R)-1-acetylpyrrolidin-2-yl]methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid (CID 11548993) is (2S)-2-[[(2R)-1-acetylpyrrolidin-2-yl]methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-1-acetylpyrrolidin-2-yl]methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-1-acetylpyrrolidin-2-yl]methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid is CC(=O)N1CCC[C@@H]1CN(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2R)-1-acetylpyrrolidin-2-yl]methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid?
The InChIKey is UAGXYVKHYRXQPB-SAIUNTKASA-N. The full InChI is InChI=1S/C36H33F3N2O4/c1-24(42)40-21-5-8-32(40)23-41(33(35(44)45)22-25-9-11-27(12-10-25)26-6-3-2-4-7-26)34(43)30-15-13-28(14-16-30)29-17-19-31(20-18-29)36(37,38)39/h2-4,6-7,9-20,32-33H,5,8,21-23H2,1H3,(H,44,45)/t32-,33+/m1/s1.
What are the key properties of (2S)-2-[[(2R)-1-acetylpyrrolidin-2-yl]methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid?
(2S)-2-[[(2R)-1-acetylpyrrolidin-2-yl]methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid has a molecular weight of 614.66 g/mol, XLogP of 7.19, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-1-acetylpyrrolidin-2-yl]methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid is sourced from PubChem (CID 11548993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).