(E,4R)-2,5-dimethyl-4-[[(2S)-3-methyl-2-[2-(2-phenylpropan-2-ylamino)propanoylamino]butanoyl]amino]hex-2-enoic acid;2,2,2-trifluoroacetic acid

C27H40F3N3O6 — CID 71472539

IUPAC(E,4R)-2,5-dimethyl-4-[[(2S)-3-methyl-2-[2-(2-phenylpropan-2-ylamino)propanoylamino]butanoyl]amino]hex-2-enoic acid;2,2,2-trifluoroacetic acid
SMILESC/C(=C\[C@H](NC(=O)[C@@H](NC(=O)C(C)NC(C)(C)c1ccccc1)C(C)C)C(C)C)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C25H39N3O4.C2HF3O2/c1-15(2)20(14-17(5)24(31)32)26-23(30)21(16(3)4)27-22(29)18(6)28-25(7,8)19-12-10-9-11-13-19;3-2(4,5)1(6)7/h9-16,18,20-21,28H,1-8H3,(H,26,30)(H,27,29)(H,31,32);(H,6,7)/b17-14+;/t18?,20-,21-;/m0./s1
InChIKeyKOYRKCVKNIDKGC-PDWYTMRRSA-N
MW559.63 g/mol
LogP3.85
Rot. Bonds11

About (E,4R)-2,5-dimethyl-4-[[(2S)-3-methyl-2-[2-(2-phenylpropan-2-ylamino)propanoylamino]butanoyl]amino]hex-2-enoic acid;2,2,2-trifluoroacetic acid

(E,4R)-2,5-dimethyl-4-[[(2S)-3-methyl-2-[2-(2-phenylpropan-2-ylamino)propanoylamino]butanoyl]amino]hex-2-enoic acid;2,2,2-trifluoroacetic acid (PubChem CID 71472539) has the molecular formula C27H40F3N3O6 and a molecular weight of 559.63 g/mol. Its IUPAC name is (E,4R)-2,5-dimethyl-4-[[(2S)-3-methyl-2-[2-(2-phenylpropan-2-ylamino)propanoylamino]butanoyl]amino]hex-2-enoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(E,4R)-2,5-dimethyl-4-[[(2S)-3-methyl-2-[2-(2-phenylpropan-2-ylamino)propanoylamino]butanoyl]amino]hex-2-enoic acid;2,2,2-trifluoroacetic acid
PubChem CID71472539
Molecular FormulaC27H40F3N3O6
Molecular Weight559.63 g/mol
Exact Mass559.29
IUPAC Name(E,4R)-2,5-dimethyl-4-[[(2S)-3-methyl-2-[2-(2-phenylpropan-2-ylamino)propanoylamino]butanoyl]amino]hex-2-enoic acid;2,2,2-trifluoroacetic acid
SMILESC/C(=C\[C@H](NC(=O)[C@@H](NC(=O)C(C)NC(C)(C)c1ccccc1)C(C)C)C(C)C)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C25H39N3O4.C2HF3O2/c1-15(2)20(14-17(5)24(31)32)26-23(30)21(16(3)4)27-22(29)18(6)28-25(7,8)19-12-10-9-11-13-19;3-2(4,5)1(6)7/h9-16,18,20-21,28H,1-8H3,(H,26,30)(H,27,29)(H,31,32);(H,6,7)/b17-14+;/t18?,20-,21-;/m0./s1
InChIKeyKOYRKCVKNIDKGC-PDWYTMRRSA-N
XLogP3.85
TPSA144.83 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.63
LogP ≤ 53.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E,4R)-2,5-dimethyl-4-[[(2S)-3-methyl-2-[2-(2-phenylpropan-2-ylamino)propanoylamino]butanoyl]amino]hex-2-enoic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(E,4R)-2,5-dimethyl-4-[[(2S)-3-methyl-2-[2-(2-phenylpropan-2-ylamino)propanoylamino]butanoyl]amino]hex-2-enoic acid
CID 71472540
(E)-4-[[2-[[3,3-dimethyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoic acid
CID 21031782
(2S)-2-acetamido-3-methyl-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]propan-2-yl]amino]butan-2-yl]butanamide
CID 10530197
(4S)-4-[[(2S)-2-[[(2S)-3-(1-ethyl-1-methylindol-1-ium-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoic acid
CID 90869660
ethyl (2R)-2-(2-phenylpropan-2-ylamino)propanoate
CID 131738265
3-methyl-2-(2-phenylpropan-2-ylcarbamoylamino)butanoic acid
CID 110490526
benzyl N-[1-[[3-methyl-1-oxo-1-[[1-oxo-1-[(1,1,1-trifluoro-5-methyl-2-oxohexan-3-yl)amino]propan-2-yl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 71123057
(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 11123577
(2R)-2-[(2,2-difluoro-2-phenylacetyl)amino]-3-methylbutanoic acid
CID 119369647
(2S)-2-hydroxy-3-methyl-N-(2-phenylpropan-2-yl)butanamide
CID 131853955
benzyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]butan-2-yl]carbamate
CID 70956192
(2R)-3-methyl-2-(tritylamino)butanoic acid
CID 40522874

Frequently Asked Questions

What is the IUPAC name of (E,4R)-2,5-dimethyl-4-[[(2S)-3-methyl-2-[2-(2-phenylpropan-2-ylamino)propanoylamino]butanoyl]amino]hex-2-enoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (E,4R)-2,5-dimethyl-4-[[(2S)-3-methyl-2-[2-(2-phenylpropan-2-ylamino)propanoylamino]butanoyl]amino]hex-2-enoic acid;2,2,2-trifluoroacetic acid (CID 71472539) is (E,4R)-2,5-dimethyl-4-[[(2S)-3-methyl-2-[2-(2-phenylpropan-2-ylamino)propanoylamino]butanoyl]amino]hex-2-enoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (E,4R)-2,5-dimethyl-4-[[(2S)-3-methyl-2-[2-(2-phenylpropan-2-ylamino)propanoylamino]butanoyl]amino]hex-2-enoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (E,4R)-2,5-dimethyl-4-[[(2S)-3-methyl-2-[2-(2-phenylpropan-2-ylamino)propanoylamino]butanoyl]amino]hex-2-enoic acid;2,2,2-trifluoroacetic acid is C/C(=C\[C@H](NC(=O)[C@@H](NC(=O)C(C)NC(C)(C)c1ccccc1)C(C)C)C(C)C)C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of (E,4R)-2,5-dimethyl-4-[[(2S)-3-methyl-2-[2-(2-phenylpropan-2-ylamino)propanoylamino]butanoyl]amino]hex-2-enoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is KOYRKCVKNIDKGC-PDWYTMRRSA-N. The full InChI is InChI=1S/C25H39N3O4.C2HF3O2/c1-15(2)20(14-17(5)24(31)32)26-23(30)21(16(3)4)27-22(29)18(6)28-25(7,8)19-12-10-9-11-13-19;3-2(4,5)1(6)7/h9-16,18,20-21,28H,1-8H3,(H,26,30)(H,27,29)(H,31,32);(H,6,7)/b17-14+;/t18?,20-,21-;/m0./s1.
What are the key properties of (E,4R)-2,5-dimethyl-4-[[(2S)-3-methyl-2-[2-(2-phenylpropan-2-ylamino)propanoylamino]butanoyl]amino]hex-2-enoic acid;2,2,2-trifluoroacetic acid?
(E,4R)-2,5-dimethyl-4-[[(2S)-3-methyl-2-[2-(2-phenylpropan-2-ylamino)propanoylamino]butanoyl]amino]hex-2-enoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 559.63 g/mol, XLogP of 3.85, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R)-2,5-dimethyl-4-[[(2S)-3-methyl-2-[2-(2-phenylpropan-2-ylamino)propanoylamino]butanoyl]amino]hex-2-enoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71472539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).