N,3-dimethyl-2-[methyl-[3-methyl-2-[[3-methyl-2-[methyl-[3-methyl-2-[methyl-[2-[methyl(3-methylsulfinylprop-2-enoyl)amino]propanoyl]amino]pentanoyl]amino]butanoyl]amino]butanoyl]amino]pentanamide
| Internal ID | 17f959c7-ae31-4910-8aec-9e03577ad6b5 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides |
| IUPAC Name | N,3-dimethyl-2-[methyl-[3-methyl-2-[[3-methyl-2-[methyl-[3-methyl-2-[methyl-[2-[methyl(3-methylsulfinylprop-2-enoyl)amino]propanoyl]amino]pentanoyl]amino]butanoyl]amino]butanoyl]amino]pentanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H62N6O7S/c1-16-22(7)28(30(42)35-10)39(13)33(45)26(20(3)4)36-31(43)27(21(5)6)38(12)34(46)29(23(8)17-2)40(14)32(44)24(9)37(11)25(41)18-19-48(15)47/h18-24,26-29H,16-17H2,1-15H3,(H,35,42)(H,36,43) |
| InChI Key | VJHQQCCKXFLKLU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H62N6O7S |
| Molecular Weight | 699.00 g/mol |
| Exact Mass | 698.44006951 g/mol |
| Topological Polar Surface Area (TPSA) | 176.00 Ų |
| XlogP | 2.90 |
| There are no found synonyms. |
![2D Structure of N,3-dimethyl-2-[methyl-[3-methyl-2-[[3-methyl-2-[methyl-[3-methyl-2-[methyl-[2-[methyl(3-methylsulfinylprop-2-enoyl)amino]propanoyl]amino]pentanoyl]amino]butanoyl]amino]butanoyl]amino]pentanamide](https://plantaedb.com/storage/docs/compounds/2023/11/96f86f40-8582-11ee-82af-65102540f833.jpg "2D Structure of N,3-dimethyl-2-[methyl-[3-methyl-2-[[3-methyl-2-[methyl-[3-methyl-2-[methyl-[2-[methyl(3-methylsulfinylprop-2-enoyl)amino]propanoyl]amino]pentanoyl]amino]butanoyl]amino]butanoyl]amino]pentanamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 93.64% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.96% | 89.34% |
| CHEMBL4072 | P07858 | Cathepsin B | 91.24% | 93.67% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.93% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.82% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.98% | 99.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 89.95% | 100.00% |
| CHEMBL3837 | P07711 | Cathepsin L | 88.59% | 96.61% |
| CHEMBL3776 | Q14790 | Caspase-8 | 88.38% | 97.06% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 88.05% | 98.75% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 87.87% | 87.45% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.70% | 94.33% |
| CHEMBL3308 | P55212 | Caspase-6 | 86.94% | 97.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.82% | 96.47% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.99% | 91.24% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 84.44% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.34% | 96.77% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.25% | 91.19% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 84.23% | 97.50% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 82.06% | 95.71% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.57% | 89.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.45% | 93.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.16% | 98.59% |
| CHEMBL4015 | P41597 | C-C chemokine receptor type 2 | 80.75% | 98.57% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.74% | 82.50% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.34% | 92.86% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.30% | 97.21% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 80.21% | 99.43% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73240739 |
| LOTUS | LTS0127417 |
| wikiData | Q104199499 |