Basic information
- CAS
162538-23-0- Standard SMILES
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1cccc(OCc2ccccc2)c1)NC(=O)OC(C)(C)C- InChIKey
DSQIWNUFPPHLBD-UYEZAFAQSA-N- Molecular formula
- C37H51N3O7
- Average molar mass
- 649.8 g/mol
- Monoisotopic mass
- 649.37270097
Names & identifiers
- Preferred name
- Phe Aminodiol isostere
- IUPAC
- tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-(3-phenylmethoxyphenyl)butan-2-yl]carbamate
Names & synonyms
Phe Aminodiol isostere162538-23-0(1S-(1R,2S(2S,3R)))-(3-((1,1-Dimethylethoxy)-carbonyl)amino)-2-hydroxy-4-phenylbutyl)amino)-2-hydroxy-1-((3-(phenylmethoxy)phenyl)methyl)propyl)carbamic acid, 1,1-dimethylethyl12-Oxa-2,6,10-triazatetradecanoic acid, 4,8-dihydroxy-13,13-dimethyl-11-oxo-3-((3-(phenylmethoxy)phenyl)methyl)-9-(phenylmethyl)-, 1,1-dimethylethyl ester, (3S-(3R*,4S*,8S*,9R*))-12-Oxa-2,6,10-triazatetradecanoic acid, 4,8-dihydroxy-13,13-dimethyl-11-oxo-3-[[3-(phenylmethoxy)phenyl]methyl]-9-(phenylmethyl)-, 1,1-dimethylethyl ester, [3S-(3R*,4S*,8S*,9R*)]-RefChem:368515(1S-(1R,2S(2S,3R)))-(3-((3-(((1,1-Dimethylethoxy)-carbonyl)amino)-2-hydroxy-4-(4-(2-(3-pyridinyloxy)ethoxy)phenyl)butyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)carbamic Acid, 1,1-Dimethylethyl ester(1S-(1R,2S(2S,3R)))-(3-((3-(((1,1-Dimethylethoxy)-carbonyl)amino)-2-hydroxy-4-(4-(2-hydroxypropoxy)phenyl)butyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)carbamic Acid, 1,1-Dimethylethyl ester(1S-(1R,2S(2S,3R)))-(3-((4-(4-((2-(((Dimethylamino)carbonyl)oxy)ethoxy)phenyl)-3-(((1,1-dimethylethoxy)carbonyl)amino)-2-hydroxybutyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)carbamic acid12-Oxa-2,6,10-triazatetradecanoic acid, 3-((4-(2-(((dimethylamino)carbonyl)oxy)ethoxy)phenyl)methyl)-4,8-dihydroxy-13,13-dimethyl-11-oxo-9-(phenylmethyl)-, 1,1-dimethylethyl ester, (3S-(3R*,4S*,8S*,9R*))-
Properties
Computed structural properties
- XLogP
- 5.5
- Topological polar surface area
- 138 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 19
- Heavy atoms
- 47
- Formal charge
- 0
- Complexity
- 909
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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