(2S)-2-amino-N-[[5-benzyl-2-(propanoylamino)phenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid

C30H34F3N3O5 — CID 155563400

IUPAC(2S)-2-amino-N-[[5-benzyl-2-(propanoylamino)phenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
SMILESCCC(=O)Nc1ccc(Cc2ccccc2)cc1CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C28H33N3O3.C2HF3O2/c1-4-27(33)31-26-11-10-21(14-20-8-6-5-7-9-20)15-22(26)17-30-28(34)25(29)16-24-18(2)12-23(32)13-19(24)3;3-2(4,5)1(6)7/h5-13,15,25,32H,4,14,16-17,29H2,1-3H3,(H,30,34)(H,31,33);(H,6,7)/t25-;/m0./s1
InChIKeyVOEYLXRKOHJIJY-UQIIZPHYSA-N
MW573.61 g/mol
LogP4.77
Rot. Bonds9

About (2S)-2-amino-N-[[5-benzyl-2-(propanoylamino)phenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid

(2S)-2-amino-N-[[5-benzyl-2-(propanoylamino)phenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid (PubChem CID 155563400) has the molecular formula C30H34F3N3O5 and a molecular weight of 573.61 g/mol. Its IUPAC name is (2S)-2-amino-N-[[5-benzyl-2-(propanoylamino)phenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-amino-N-[[5-benzyl-2-(propanoylamino)phenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
PubChem CID155563400
Molecular FormulaC30H34F3N3O5
Molecular Weight573.61 g/mol
Exact Mass573.25
IUPAC Name(2S)-2-amino-N-[[5-benzyl-2-(propanoylamino)phenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
SMILESCCC(=O)Nc1ccc(Cc2ccccc2)cc1CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C28H33N3O3.C2HF3O2/c1-4-27(33)31-26-11-10-21(14-20-8-6-5-7-9-20)15-22(26)17-30-28(34)25(29)16-24-18(2)12-23(32)13-19(24)3;3-2(4,5)1(6)7/h5-13,15,25,32H,4,14,16-17,29H2,1-3H3,(H,30,34)(H,31,33);(H,6,7)/t25-;/m0./s1
InChIKeyVOEYLXRKOHJIJY-UQIIZPHYSA-N
XLogP4.77
TPSA141.75 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.61
LogP ≤ 54.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-N-[(3-benzylphenyl)methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
CID 155527807
(2S)-2-amino-N-[(5-benzyl-2-ethoxyphenyl)methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
CID 155523094
(2S)-2-amino-N-[4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]butyl]-3-phenylpropanamide
CID 10960900
2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[2-(3-phenylpropylsulfanyl)ethyl]propanamide
CID 14852306
(2S)-2-amino-N-[(4R)-1-benzoyl-6-benzyl-3,4-dihydro-2H-quinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
CID 155524593
2-amino-N-ethyl-3-phenylpropanamide;2,2,2-trifluoroacetic acid
CID 70927054
2-amino-N-ethyl-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
CID 75009597
(2S)-2-amino-N-[(4S)-7-benzyl-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
CID 134345448
(2S)-2-amino-N-(4-hydroxy-2-methylphenyl)-3-phenylpropanamide
CID 78995809
(2S)-2-amino-N-[(2R)-1-[[(2S)-2-amino-3-phenylpropyl]amino]propan-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
CID 144507668
[(2S)-1-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethylamino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-tert-butylcarbamic acid
CID 57063701
(2S)-2-amino-N-[(2R,4R)-6-benzyl-2-methyl-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
CID 134345440

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[5-benzyl-2-(propanoylamino)phenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-amino-N-[[5-benzyl-2-(propanoylamino)phenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid (CID 155563400) is (2S)-2-amino-N-[[5-benzyl-2-(propanoylamino)phenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-amino-N-[[5-benzyl-2-(propanoylamino)phenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-amino-N-[[5-benzyl-2-(propanoylamino)phenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid is CCC(=O)Nc1ccc(Cc2ccccc2)cc1CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-amino-N-[[5-benzyl-2-(propanoylamino)phenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is VOEYLXRKOHJIJY-UQIIZPHYSA-N. The full InChI is InChI=1S/C28H33N3O3.C2HF3O2/c1-4-27(33)31-26-11-10-21(14-20-8-6-5-7-9-20)15-22(26)17-30-28(34)25(29)16-24-18(2)12-23(32)13-19(24)3;3-2(4,5)1(6)7/h5-13,15,25,32H,4,14,16-17,29H2,1-3H3,(H,30,34)(H,31,33);(H,6,7)/t25-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[[5-benzyl-2-(propanoylamino)phenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid?
(2S)-2-amino-N-[[5-benzyl-2-(propanoylamino)phenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 573.61 g/mol, XLogP of 4.77, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[[5-benzyl-2-(propanoylamino)phenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155563400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).