Biotin-DEVD-CHO
Basic information
- CAS
178603-73-1- Standard SMILES
CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)N[C@H](C=O)CC(=O)O- InChIKey
NOYOANDLKBWUGA-AUJWPLEISA-N- Molecular formula
- C28H42N6O12S
- Average molar mass
- 686.7 g/mol
- Monoisotopic mass
- 686.25814197
Names & identifiers
- Preferred name
- Biotin-DEVD-CHO
- IUPAC
- (4S)-4-[[(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
- English name
- BIOTIN-DEVD-CHO
- Molecular formula
- C28H42N6O12S
- Molecular weight
- 686.73
Names & synonyms
Biotin-DEVD-CHO178603-73-1Biotinyl-Asp-Glu-Val-Asp-aldehyde (pseudo acid)(4S)-4-[[(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acidL-valinamide, N-[5-[(3aS,4S,6aR)-hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl]-1-oxopentyl]-L-alpha-aspartyl-L-alpha-glutamyl-N-[(1S)-2-carboxy-1-formylethyl]-SCHEMBL2037323DTXSID10349376DA-71526FB111057L-Valinamide, N-[5-(hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl)-1-oxopentyl]-L-alpha-aspartyl-L-alpha-glutamyl-N-(2-carboxy-1-formylethyl)-, [1[3aS-(3aalpha,4beta,6aalpha)],3(S)]-L-Valinamide, N-[5-[(3aS,4S,6aR)-hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl]-1-oxopentyl]-L-alpha-aspartyl-L-alpha-glutamyl-N-[(1S)-2-carboxy-1-formylethyl]- (9CI)N-{5-[(3aS,4S,6aR)-2-Oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}-L-alpha-aspartyl-L-alpha-glutamyl-N-[(2S)-1-carboxy-3-oxopropan-2-yl]-L-valinamide
Properties
Computed structural properties
- XLogP
- -2
- Topological polar surface area
- 312 Ų
- Hydrogen bond donors
- 9
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 21
- Heavy atoms
- 47
- Formal charge
- 0
- Complexity
- 1,220
Physicochemical properties
- Boiling point
- 1208.6 · 1208.6±65.0 °C(Predicted)
- Density
- 1.367 · 1.367
- storage temp.
- -15 °C · -15°C
- pka
- 4.19 · 4.19±0.10(Predicted)
- Sequence
- {Biotin}-Asp-Glu-Val-Asp-CHO
Chemistry & industry
Applications
UsesBiotin-DEVD-CHO can be used for affinity labeling of Caspase-8 following in vitro caspase cleavage[1].
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