Basic information
- CAS
81381-96-6- Standard SMILES
CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)c([125I])c2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O- InChIKey
DNWOICFXGDPWDH-UDNLFYBJSA-N- Molecular formula
- C138H208IN41O40S2
- Average molar mass
- 3,270.4 g/mol
- Monoisotopic mass
- 3,268.399
Overview
somatostatin agonist
Names & identifiers
- Preferred name
- somatostatin 28, Leu(8)-Trp(22)-iodo-Tyr(25)-
- IUPAC
- (4R,7S,10S,13S,16S,19S,22R,25S,28S,31S,34S,37R)-37-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-4-carboxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]propanoyl]amino]acetyl]amino]-19,34-bis(4-aminobutyl)-31-(2-amino-2-oxoethyl)-25,28-dibenzyl-10,16-bis[(1R)-1-hydroxyethyl]-13-[(4-hydroxy-3-(125I)iodophenyl)methyl]-7-(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriacontane-4-carboxylic acid
- English name
- somatostatin 28, Leu(8)-Trp(22)-iodo-Tyr(25)-
- Molecular formula
- C138H208IN41O40S2
- Molecular weight
- 3271.40429
Names & synonyms
SLTIT8-Leu-22-trp-25-iodo-tyr-somatostatin 28Somatostatin 28, leu(8)-trp(22)-iodo-tyr(25)-8-Leucyl-22-tryptophyl-25-iodotyrosine-somatostatin 28Somatostatin 28, leucyl(8)-tryptophyl(22)-iodotyrosine(25)-81381-96-6RefChem:184274SCHEMBL29474805L-Cysteine, L-seryl-L-alanyl-L-asparaginyl-L-seryl-L-asparaginyl-L-propyl-L-alanyl-L-leucyl-L-alanyl-L-propyl-L-arginyl-L-alpha-glutamyl-L-arginyl-L-lysyl-L-alanylglycyl-L-cysteinyl-L-lysyl-L-asparaginyl-L-phenylalanyl-L-phenylalanyl-D-tryptophyl-L-lysyl-L-threonyl-3-(iodo-125I)-L-tyrosyl-L-threonyl-L-seryl-, cyclic(17-28)-disulfideL-Seryl-L-alanyl-L-asparaginyl-L-seryl-L-asparaginyl-L-propyl-L-alanyl-L-leucyl-L-alanyl-L-propyl-L-arginyl-L-alpha-glutamyl-L-arginyl-L-lysyl-L-alanylglycyl-L-cysteinyl-L-lysyl-L-asparaginyl-L-phenylalanyl-L-phenylalanyl-D-tryptophyl-L-lysyl-L-threonyl-3-(iodo-125I)-L-tyrosyl-L-threonyl-L-seryl-L-cysteine cyclic(17-28)-disulfide
Properties
Computed structural properties
- XLogP
- -14.2
- Topological polar surface area
- 1,390 Ų
- Hydrogen bond donors
- 47
- Hydrogen bond acceptors
- 48
- Rotatable bonds
- 77
- Heavy atoms
- 222
- Formal charge
- 0
- Complexity
- 7,320
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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