(2S)-6-amino-N-[(2S)-1-[[(2R)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopentan-2-yl]-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide
Basic information
- CAS
113294-82-9- Standard SMILES
CCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](N)Cc1ccc2ccccc2c1)C(=O)N[C@@H](CS)C(=O)N[C@H](C(N)=O)[C@@H](C)O- InChIKey
RLNIYTXNFXRFKR-ONAWYWRUSA-N- Molecular formula
- C54H71N11O10S2
- Average molar mass
- 1,098.3 g/mol
- Monoisotopic mass
- 1,097.48267947
Names & identifiers
- Preferred name
- (2S)-6-amino-N-[(2S)-1-[[(2R)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopentan-2-yl]-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide
- IUPAC
- (2S)-6-amino-N-[(2S)-1-[[(2R)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopentan-2-yl]-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide
- English name
- angiopeptin
- Molecular formula
- C54H71N11O10S2
- Molecular weight
- 1098.34
Names & synonyms
(2S)-6-amino-N-[(2S)-1-[[(2R)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopentan-2-yl]-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamideBim 23014 C3-(2-Naphthalenyl)-D-alanyl-L-cysteinyl-L-tyrosyl-D-tryptophyl-L-lysyl-L-valyl-L-cysteinyl-L-threoninamideDTXSID10150348(2S)-6-amino-N-[(2S)-1-[[(2R)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide3-(Naphthalen-2-yl)-D-alanyl-L-cysteinyl-L-tyrosyl-D-tryptophyl-L-lysyl-L-norvalyl-L-cysteinyl-L-threoninamide
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 357 Ų
- Hydrogen bond donors
- 15
- Hydrogen bond acceptors
- 14
- Rotatable bonds
- 30
- Heavy atoms
- 77
- Formal charge
- 0
- Complexity
- 1,950
Physicochemical properties
- Boiling point
- 1498.3 · 1498.3±65.0 °C(Predicted)
- Density
- 1.323 · 1.323±0.06 g/cm3(Predicted)
- pka
- 9.16 · 9.16±0.10(Predicted)
Chemistry & industry
Applications
UsesLinear Lanreotide is an impurity of Lanreotide (CAS 108736-35-2) which can be used in biological study of computational approach to structural alerts in relation to furans, phenols, nitroaromatics, and thiophenes.
Suppliers16 total
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Related reactions
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Compound notes
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