1,1-Dimethylethyl 2-[(2S,3S)-3-[[(1,1-dimethylethoxy)carbonyl]amino]-2-hydroxy-4-phenylbutyl]-2-[[4-(2-pyridinyl)phenyl]methyl]hydrazinecarboxylate

C₃₂H₄₂N₄O₅CAS 198904-86-8562.71 g/mol

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Alcohol Hydrazone Tertiary amine

Properties

Molecular formula: C₃₂H₄₂N₄O₅
Molar mass: 562.71 g/mol
Exact mass: 562.3155 Da
Melting point: 185–186 °C
logP: 5.90Crippen estimate
Polar surface area: 120.0 Å²
H-bond donors / acceptors: 3 / 7
Rotatable bonds: 10
Stereocentres: S, Sin SMILES atom order

Identifiers

CAS number

198904-86-8

SMILES

CC(C)(C)OC(O)=N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)N=C(O)OC(C)(C)C

InChIKey

KYSDBVSJLBOZDZ-NSOVKSMOSA-N

InChI

InChI=1S/C32H42N4O5/c1-31(2,3)40-29(38)34-27(20-23-12-8-7-9-13-23)28(37)22-36(35-30(39)41-32(4,5)6)21-24-15-17-25(18-16-24)26-14-10-11-19-33-26/h7-19,27-28,37H,20-22H2,1-6H3,(H,34,38)(H,35,39)/t27-,28-/m0/s1

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Names and synonyms

2 names

Hydrazinecarboxylic acid, 2-[(2S,3S)-3-[[(1,1-dimethylethoxy)carbonyl]amino]-2-hydroxy-4-phenylbutyl]-2-[[4-(2-pyridinyl)phenyl]methyl]-, 1,1-dimethylethyl ester
Hydrazinecarboxylic acid, 2-[3-[[(1,1-dimethylethoxy)carbonyl]amino]-2-hydroxy-4-phenylbutyl]-2-[[4-(2-pyridinyl)phenyl]methyl]-, 1,1-dimethylethyl ester, [S-(R*,R*)]-

Work with 1,1-Dimethylethyl 2-[(2S,3S)-3-[[(1,1-dimethylethoxy)carbonyl]amino]-2-hydroxy-4-phenylbutyl]-2-[[4-(2-pyridinyl)phenyl]methyl]hydrazinecarboxylate

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

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

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