Basic information
- CAS
175417-50-2- Standard SMILES
C[C@@H](O)COc1ccc(C[C@H](NC(=O)OC(C)(C)C)[C@H](O)CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1- InChIKey
SPEPPPKXFJRIFN-VUGKQVTMSA-N- Molecular formula
- C33H51N3O8
- Average molar mass
- 617.8 g/mol
- Monoisotopic mass
- 617.36761559
Names & identifiers
- Preferred name
- tert-butyl N-[(1S,2R)-1-benzyl-3-[[(2R,3S)-3-(tert-butoxycarbonylamino)-2-hydroxy-4-[4-[(2R)-2-hydroxypropoxy]phenyl]butyl]amino]-2-hydroxy-propyl]carbamate
- IUPAC
- tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-4-[4-[(2R)-2-hydroxypropoxy]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-1-phenylbutan-2-yl]carbamate
Names & synonyms
DTXSID70938664[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 estertert-Butyl hydrogen [(2S,3R)-4-{[(2R,3S)-3-{[tert-butoxy(hydroxy)methylidene]amino}-2-hydroxy-4-{4-[(2R)-2-hydroxypropoxy]phenyl}butyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbonimidatetert-Butyl hydrogen {4-[(3-{[tert-butoxy(hydroxy)methylidene]amino}-2-hydroxy-4-[4-(2-hydroxypropoxy)phenyl]butyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbonimidatetert-butyl N-[(1S,2R)-1-benzyl-3-[[(2R,3S)-3-(tert-butoxycarbonylamino)-2-hydroxy-4-[4-[(2R)-2-hydroxypropoxy]phenyl]butyl]amino]-2-hydroxy-propyl]carbamate
Database identifiers
- CAS
175417-50-2- PubChem CID
- 463283
- DTXSID
DTXSID70938664
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 159 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 19
- Heavy atoms
- 44
- Formal charge
- 0
- Complexity
- 832
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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