H-DL-xiThr-DL-Val-DL-Pro-Sar-DL-N(Me)Val-OH.TFA
Basic information
- CAS
5648-68-0- Standard SMILES
CC(C)C(NC(=O)C(N)C(C)O)C(=O)N1CCCC1C(=O)N(C)CC(=O)N(C)C(C(=O)O)C(C)C.O=C(O)C(F)(F)F- InChIKey
UAEFLNUCCAOFJL-UHFFFAOYSA-N- Molecular formula
- C25H42F3N5O9
- Average molar mass
- 613.6 g/mol
- Monoisotopic mass
- 613.29346242
Names & identifiers
- Preferred name
- H-DL-xiThr-DL-Val-DL-Pro-Sar-DL-N(Me)Val-OH.TFA
- IUPAC
- 2-[[2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]-methylamino]acetyl]-methylamino]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid
Names & synonyms
5648-68-0NSC91693DTXSID50971897NSC-91693DS-0038132-[[2-[[1-[2-[(2-Amino-3-hydroxy-butanoyl)amino]-3-methyl-butanoyl]pyrrolidine-2-carbonyl]-methyl-amino]acetyl]-methyl-amino]-3-methyl-butanoic acidN-(2-Amino-1,3-dihydroxybutylidene)valylprolyl-N-methylglycyl-N-methylvaline--trifluoroacetic acid (1/1)
Database identifiers
- CAS
5648-68-0- PubChem CID
- 260413
- DTXSID
DTXSID50971897
Properties
Computed structural properties
- Topological polar surface area
- 211 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 11
- Heavy atoms
- 42
- Formal charge
- 0
- Complexity
- 887
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Related reactions
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Compound notes
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