(3S)-3-amino-3-[5-[4-[2-(4-phenylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid

C28H26F3N3O2 — CID 58725049

IUPAC(3S)-3-amino-3-[5-[4-[2-(4-phenylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid
SMILESC[C@](N)(CC(=O)O)c1ncc(-c2ccc(CCc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)c2)[nH]1
InChIInChI=1S/C28H26F3N3O2/c1-27(32,16-25(35)36)26-33-17-24(34-26)22-14-13-21(23(15-22)28(29,30)31)12-9-18-7-10-20(11-8-18)19-5-3-2-4-6-19/h2-8,10-11,13-15,17H,9,12,16,32H2,1H3,(H,33,34)(H,35,36)/t27-/m0/s1
InChIKeyOJEICTIOPGJQRX-MHZLTWQESA-N
MW493.53 g/mol
LogP6.20
Rot. Bonds8

About (3S)-3-amino-3-[5-[4-[2-(4-phenylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid

(3S)-3-amino-3-[5-[4-[2-(4-phenylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid (PubChem CID 58725049) has the molecular formula C28H26F3N3O2 and a molecular weight of 493.53 g/mol. Its IUPAC name is (3S)-3-amino-3-[5-[4-[2-(4-phenylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-3-[5-[4-[2-(4-phenylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid
PubChem CID58725049
Molecular FormulaC28H26F3N3O2
Molecular Weight493.53 g/mol
Exact Mass493.20
IUPAC Name(3S)-3-amino-3-[5-[4-[2-(4-phenylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid
SMILESC[C@](N)(CC(=O)O)c1ncc(-c2ccc(CCc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)c2)[nH]1
InChIInChI=1S/C28H26F3N3O2/c1-27(32,16-25(35)36)26-33-17-24(34-26)22-14-13-21(23(15-22)28(29,30)31)12-9-18-7-10-20(11-8-18)19-5-3-2-4-6-19/h2-8,10-11,13-15,17H,9,12,16,32H2,1H3,(H,33,34)(H,35,36)/t27-/m0/s1
InChIKeyOJEICTIOPGJQRX-MHZLTWQESA-N
XLogP6.20
TPSA92.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.53
LogP ≤ 56.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-[5-[4-[2-(4-phenylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid?
The IUPAC name of (3S)-3-amino-3-[5-[4-[2-(4-phenylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid (CID 58725049) is (3S)-3-amino-3-[5-[4-[2-(4-phenylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid.
What is the SMILES notation for (3S)-3-amino-3-[5-[4-[2-(4-phenylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid?
The canonical SMILES for (3S)-3-amino-3-[5-[4-[2-(4-phenylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid is C[C@](N)(CC(=O)O)c1ncc(-c2ccc(CCc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)c2)[nH]1.
What is the InChIKey of (3S)-3-amino-3-[5-[4-[2-(4-phenylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid?
The InChIKey is OJEICTIOPGJQRX-MHZLTWQESA-N. The full InChI is InChI=1S/C28H26F3N3O2/c1-27(32,16-25(35)36)26-33-17-24(34-26)22-14-13-21(23(15-22)28(29,30)31)12-9-18-7-10-20(11-8-18)19-5-3-2-4-6-19/h2-8,10-11,13-15,17H,9,12,16,32H2,1H3,(H,33,34)(H,35,36)/t27-/m0/s1.
What are the key properties of (3S)-3-amino-3-[5-[4-[2-(4-phenylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid?
(3S)-3-amino-3-[5-[4-[2-(4-phenylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid has a molecular weight of 493.53 g/mol, XLogP of 6.20, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-[5-[4-[2-(4-phenylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid is sourced from PubChem (CID 58725049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).