(2S,4R)-1-((S)-2-Amino-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide hydrochloride

C₂₂H₃₁ClN₄O₃SCAS 1448189-80-7467.03 g/mol

Open in Covalent MOL file

Alcohol Amide Primary amine

Properties

Molecular formula: C₂₂H₃₁ClN₄O₃S
Molar mass: 467.03 g/mol
Exact mass: 466.1805 Da
logP: 2.49Crippen estimate
Polar surface area: 108.6 Å²
H-bond donors / acceptors: 3 / 6
Rotatable bonds: 5
Stereocentres: S, R, Sin SMILES atom order

Identifiers

CAS number

1448189-80-7

SMILES

CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)N)O.Cl

InChIKey

JYRTWGCWUBURGU-MSSRUXLCSA-N

InChI

InChI=1S/C22H30N4O3S.ClH/c1-13-18(30-12-25-13)15-7-5-14(6-8-15)10-24-20(28)17-9-16(27)11-26(17)21(29)19(23)22(2,3)4;/h5-8,12,16-17,19,27H,9-11,23H2,1-4H3,(H,24,28);1H/t16-,17+,19-;/m1./s1

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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

Similar compounds

(2S,4R)-1-((S)-2-Amino-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide1448297-52-695 % similar Vh2982097381-85-467 % similar Arv-7711949837-12-036 % similar

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

Elsewhere

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