Basic information
- CAS
169305-66-2- Standard SMILES
COc1ccc(CN[C@@H](C(=O)N[C@H](C(=O)Nc2nc3ccccc3s2)C(C)C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)cc1- InChIKey
CKXVCBLNZYVBOW-NRLRFCMXSA-N- Molecular formula
- C44H52N6O7S
- Average molar mass
- 809 g/mol
- Monoisotopic mass
- 808.36181919
Names & identifiers
- Preferred name
- 2R,3S,4S)-N-(4-((N-((Benzyloxy)carbonyl)valyl)amino)-3-hydroxy-2-(4-methoxy-benzylamino)-5-phenylpentanoyl)valine 2-benzothiazolamide
- IUPAC
- benzyl N-[(2S)-1-[[(2S,3R,4R)-5-[[(2S)-1-(1,3-benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Names & synonyms
SDZ 283010169305-66-2CHEMBL4233792R,3S,4S)-N-(4-((N-((Benzyloxy)carbonyl)valyl)amino)-3-hydroxy-2-(4-methoxy-benzylamino)-5-phenylpentanoyl)valine 2-benzothiazolamideL-Lyxonamide, N-(1-((2-benzothiazolylamino)carbonyl)-2-methylpropyl)-2,4,5-trideoxy-2-(((4-methoxyphenyl)methyl)amino)-4-((3-methyl-1-oxo-2-(((phenylmethoxy)carbonyl)amino)butyl)amino)-5-phenyl-, (1(S),4(S))-2R,3S,4S)-N-[4-[[N-[(Benzyloxy)carbonyl]valyl]amino]-3-hydroxy-2-(4-methoxy-benzylamino)-5-phenylpentanoyl]valine 2-benzothiazolamideL-Lyxonamide, N-[1-[(2-benzothiazolylamino)carbonyl]-2-methylpropyl]-2,4,5-trideoxy-2-[[(4-methoxyphenyl)methyl]amino]-4-[[3-methyl-1-oxo-2-[[(phenylmethoxy)carbonyl]amino]butyl]amino]-5-phenyl-, [1(S),4(S)]-DTXSID20168696BDBM50407661Benzyl [(2S)-1-{[(2S,3R,4R)-5-({(2S)-1-[(1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl}amino)-3-hydroxy-4-{[(4-methoxyphenyl)methyl]amino}-5-oxo-1-phenylpentan-2-yl]amino}-3-methyl-1-oxobutan-2-yl]carbamatebenzyl N-[(1S)-1-[[(1S,2R,3R)-4-[[(1S)-1-(1,3-benzothiazol-2-ylcarbamoyl)-2-methyl-propyl]amino]-1-benzyl-2-hydroxy-3-[(4-methoxyphenyl)methylamino]-4-oxo-butyl]carbamoyl]-2-methyl-propyl]carbamate
Properties
Computed structural properties
- XLogP
- 7
- Topological polar surface area
- 208 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 20
- Heavy atoms
- 58
- Formal charge
- 0
- Complexity
- 1,290
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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