N-dimethyl beta-endorphin
Basic information
- CAS
80738-37-0- Standard SMILES
CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)N(C)C)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN(C)C)C(=O)N[C@@H](CCCCN(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@@H](C)CC- InChIKey
LNCGGMBDRUIOMJ-XYJBXTRHSA-N- Molecular formula
- C165H271N41O43S
- Average molar mass
- 3,549.2 g/mol
- Monoisotopic mass
- 3,547.0000176
Overview
synthetic stable endorphin analog
Names & identifiers
- Preferred name
- N-dimethyl beta-endorphin
- IUPAC
- (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-6-(dimethylamino)hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-6-(dimethylamino)hexanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-6-(dimethylamino)hexanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-(dimethylamino)hexanoyl]amino]-6-(dimethylamino)hexanoyl]amino]-5-oxopentanoic acid
- English name
- N-dimethyl beta-endorphin
- Molecular formula
- C165H271N41O43S
- Molecular weight
- 3549.23114
Names & synonyms
NDMBEN-Dimethyl beta-endorphin80738-37-0beta-Endorphin, N,N-dimethyl-9-(N6,N6-dimethyl-L-lysine)-19-(N6,N6-dimethyl-L-lysine)-24-(N6,N6-dimethyl-L-lysine)-28-(N6,N6-dimethyl-L-lysine)-29-(N6,N6-dimethyl-L-lysine)-RefChem:163260beta-Endorphin (sheep), N,N-dimethyl-9-(N6,N6-dimethyl-L-lysine)-19-(N6,N6-dimethyl-L-lysine)-24-(N6,N6-dimethyl-L-lysine)-28-(N6,N6-dimethyl-L-lysine)-29-(N6,N6-dimethyl-L-lysine)-
Database identifiers
- CAS
80738-37-0- PubChem CID
- 129010970
Properties
Computed structural properties
- XLogP
- -7.2
- Topological polar surface area
- 1,280 Ų
- Hydrogen bond donors
- 41
- Hydrogen bond acceptors
- 51
- Rotatable bonds
- 122
- Heavy atoms
- 250
- Formal charge
- 0
- Complexity
- 8,000
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Compound notes
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