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

Open in Covalent MOL file
OOHNOHNNNHOO
AlcoholHydrazoneTertiary 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 Ų
H-bond donors / acceptors
3 / 7
Rotatable bonds
10
Stereocentres
S, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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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

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

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

Atazanavir198904-31-369 % similar Atazanavir sulfate229975-97-762 % similar 1,1-Dimethylethyl N-[(1S,2R)-3-chloro-2-hydroxy-1-(phenylmethyl)propyl]carbamate162536-40-554 % similar 1,1-Dimethylethyl N-[(1S,2S)-3-chloro-2-hydroxy-1-(phenylmethyl)propyl]carbamate165727-45-754 % similar tert-Butyl ((2S,3R)-3-hydroxy-4-((2-methylpropyl)amino)-1-phenylbutan-2-yl)carbamate160232-08-650 % similar (2S,3S)-(-)-3-tert-Butoxycarbonylamino-1,2-epoxy-4-phenylbutane98737-29-247 % similar (2R,3S)-3-(tert-Butoxycarbonylamino)-1,2-epoxy-4-phenylbutane98760-08-847 % similar 1,1-Dimethylethyl 2-[[4-(2-pyridinyl)phenyl]methylene]hydrazinecarboxylate198904-84-644 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

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