4-[2-Amino-6-[(1R)-1-[4-chloro-2-(3-methyl-1H-pyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-4-pyrimidinyl]-L-phenylalanine ethyl ester N-benzoylglycine salt

C₃₆H₃₅ClF₃N₇O₆CAS 1137608-69-5754.16 g/mol

Open in Covalent MOL file

Alkyl halide Amide Aryl halide Carboxylic acid Ester Ether Primary amine

Properties

Molecular formula: C₃₆H₃₅ClF₃N₇O₆
Molar mass: 754.16 g/mol
Exact mass: 753.2289 Da
logP: 5.49Crippen estimate
Polar surface area: 197.6 Å²
H-bond donors / acceptors: 4 / 10
Rotatable bonds: 12
Stereocentres: S, Rin SMILES atom order

Identifiers

CAS number

1137608-69-5

SMILES

CCOC(=O)[C@H](CC1=CC=C(C=C1)C2=CC(=NC(=N2)N)O[C@H](C3=C(C=C(C=C3)Cl)N4C=CC(=N4)C)C(F)(F)F)N.C1=CC=C(C=C1)C(=O)NCC(=O)O

InChIKey

XSFPZBUIBYMVEA-CELUQASASA-N

InChI

InChI=1S/C27H26ClF3N6O3.C9H9NO3/c1-3-39-25(38)20(32)12-16-4-6-17(7-5-16)21-14-23(35-26(33)34-21)40-24(27(29,30)31)19-9-8-18(28)13-22(19)37-11-10-15(2)36-37;11-8(12)6-10-9(13)7-4-2-1-3-5-7/h4-11,13-14,20,24H,3,12,32H2,1-2H3,(H2,33,34,35);1-5H,6H2,(H,10,13)(H,11,12)/t20-,24+;/m0./s1

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Names and synonyms

1 names

Telotristat etiprate

Work with 4-[2-Amino-6-[(1R)-1-[4-chloro-2-(3-methyl-1H-pyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-4-pyrimidinyl]-L-phenylalanine ethyl ester N-benzoylglycine salt

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Hippuric acid495-69-2Free acid Methenamine hippurate5714-73-8Salt Sodium hippurate532-94-5Salt

Similar compounds

Telotristat1033805-28-569 % similar DL-p-Chlorophenylalanine ethyl ester hydrochloride52031-05-733 % similar Phenylalanine ethyl ester hydrochloride3182-93-230 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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