Basic information
- CAS
76960-27-5- Standard SMILES
CC(C)CC(N[C@@H](Cc1ccccc1)C(=O)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)CCl- InChIKey
DHUBMNZFMGJNCY-OTKIHZFJSA-N- Molecular formula
- C29H38ClN5O6
- Average molar mass
- 588.1 g/mol
- Monoisotopic mass
- 587.2510616
Names & identifiers
- Preferred name
- Enkephalin, N-(1-(Cl-Ac)-3-methylbutyl)-phenh2(4)-
- IUPAC
- (2S)-2-amino-N-[2-[[2-[[(2S)-2-[(1-chloro-5-methyl-2-oxohexan-3-yl)amino]-3-phenylpropanoyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-3-(4-hydroxyphenyl)propanamide
- English name
- enkephalin, N-(1-(Cl-Ac)-3-methylbutyl)-PheNH2(4)-
- Molecular formula
- C29H38ClN5O6
- Molecular weight
- 588.09
Names & synonyms
Camb-EAEnkephalin, N-(1-(Cl-Ac)-3-methylbutyl)-phenh2(4)-76960-27-5N-(1-(Cl-Ac)-3-Methylbutyl)-4-phenh2-enkephalinEnkephalin, N-(1-(chloroacetyl)-3-methylbutyl)-phenylalaninamide(4)-L-Phenylalaninamide, L-tyrosylglycylglycyl-N-(1-(chloroacetyl)-3-methylbutyl)-RefChem:136874DTXSID20998238(2S)-2-Amino-N-{2-[(2-{[N-(1-chloro-5-methyl-2-oxohexan-3-yl)-L-phenylalanyl]imino}-2-hydroxyethyl)imino]-2-hydroxyethyl}-3-(4-hydroxyphenyl)propanimidic acid2-Amino-N-{2-[(2-{[N-(1-chloro-5-methyl-2-oxohexan-3-yl)phenylalanyl]imino}-2-hydroxyethyl)imino]-2-hydroxyethyl}-3-(4-hydroxyphenyl)propanimidic acidL-Phenylalaninamide, L-tyrosylglycylglycyl-N-[1-(chloroacetyl)-3-methylbutyl]- (9CI)
Database identifiers
- CAS
76960-27-5- PubChem CID
- 196482
- DTXSID
DTXSID20998238
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 180 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 16
- Heavy atoms
- 41
- Formal charge
- 0
- Complexity
- 874
Physicochemical properties
- Boiling point
- 970.2 · 970.2±65.0 °C(Predicted)
- Density
- 1.26 · 1.260±0.06 g/cm3(Predicted)
- pka
- 9.97 · 9.97±0.15(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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