H-DL-Ala-DL-Lys(Tfa)(Tfa)-DL-Pro-DL-Ser-DL-Tyr-DL-xiHyp-DL-xiHyp-DL-xiThr-DL-Tyr-DL-Lys-OH
Basic information
- CAS
125383-20-2- Standard SMILES
CC(N)C(=O)NC(CCCCNC(=O)C(F)(F)F)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CC(O)CC1C(=O)N1CC(O)CC1C(=O)NC(C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCCN)C(=O)O)C(C)O- InChIKey
JSVBNGKZVWYTKN-UHFFFAOYSA-N- Molecular formula
- C57H81F3N12O18
- Average molar mass
- 1,279.3 g/mol
- Monoisotopic mass
- 1,278.57438827
Names & identifiers
- Preferred name
- H-DL-Ala-DL-Lys(Tfa)(Tfa)-DL-Pro-DL-Ser-DL-Tyr-DL-xiHyp-DL-xiHyp-DL-xiThr-DL-Tyr-DL-Lys-OH
- IUPAC
- 6-amino-2-[[2-[[2-[[1-[1-[2-[[2-[[1-[2-(2-aminopropanoylamino)-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid
Names & synonyms
125383-20-2AC1NCGYNDTXSID40404245Ala-Lys(TFA)-Pro-Ser-Tyr-Hyp-Hyp-Thr-Tyr-Lys, >=97% (HPLC)Alanyl-N~6~-(trifluoroacetyl)lysylprolylseryltyrosyl-4-hydroxyprolyl-4-hydroxyprolylthreonyltyrosyllysine
Database identifiers
- CAS
125383-20-2- PubChem CID
- 4558735
- DTXSID
DTXSID40404245
Properties
Computed structural properties
- XLogP
- -4.6
- Topological polar surface area
- 475 Ų
- Hydrogen bond donors
- 16
- Hydrogen bond acceptors
- 23
- Rotatable bonds
- 31
- Heavy atoms
- 90
- Formal charge
- 0
- Complexity
- 2,490
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Compound notes
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