N-[1-[[1-[[3-(4-methoxyphenyl)-1-oxo-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]propan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-[3-methyl-2-[methyl-[2-[methyl(2-methyloct-7-ynoyl)amino]propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
| Internal ID | 66055382-12a1-437c-aa3a-a3beaff64723 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | N-[1-[[1-[[3-(4-methoxyphenyl)-1-oxo-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]propan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-[3-methyl-2-[methyl-[2-[methyl(2-methyloct-7-ynoyl)amino]propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide |
| SMILES (Canonical) | CC(C)C(C(=O)N1CCCC1C(=O)N(C)C(C(C)C)C(=O)N(C)C(C(C)C)C(=O)N(C)C(CC2=CC=C(C=C2)OC)C(=O)N3CCCC3C4=NC=CS4)N(C)C(=O)C(C)N(C)C(=O)C(C)CCCCC#C |
| SMILES (Isomeric) | CC(C)C(C(=O)N1CCCC1C(=O)N(C)C(C(C)C)C(=O)N(C)C(C(C)C)C(=O)N(C)C(CC2=CC=C(C=C2)OC)C(=O)N3CCCC3C4=NC=CS4)N(C)C(=O)C(C)N(C)C(=O)C(C)CCCCC#C |
| InChI | InChI=1S/C54H82N8O8S/c1-16-17-18-19-22-37(8)48(63)56(10)38(9)49(64)58(12)46(36(6)7)54(69)62-31-21-24-42(62)50(65)59(13)45(35(4)5)53(68)60(14)44(34(2)3)52(67)57(11)43(33-39-25-27-40(70-15)28-26-39)51(66)61-30-20-23-41(61)47-55-29-32-71-47/h1,25-29,32,34-38,41-46H,17-24,30-31,33H2,2-15H3 |
| InChI Key | OXCWFJNLZMQXRO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C54H82N8O8S |
| Molecular Weight | 1003.30 g/mol |
| Exact Mass | 1002.59763278 g/mol |
| Topological Polar Surface Area (TPSA) | 193.00 Ų |
| XlogP | 7.50 |
| There are no found synonyms. |
![2D Structure of N-[1-[[1-[[3-(4-methoxyphenyl)-1-oxo-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]propan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-[3-methyl-2-[methyl-[2-[methyl(2-methyloct-7-ynoyl)amino]propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/4fba1230-8825-11ee-880c-7180ff2ac484.jpg "2D Structure of N-[1-[[1-[[3-(4-methoxyphenyl)-1-oxo-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]propan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-[3-methyl-2-[methyl-[2-[methyl(2-methyloct-7-ynoyl)amino]propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.82% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.31% | 98.95% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 96.80% | 90.24% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.12% | 90.17% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 94.92% | 98.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 94.54% | 95.89% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 93.49% | 93.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.32% | 99.17% |
| CHEMBL1907599 | P05556 | Integrin alpha-4/beta-1 | 92.27% | 92.86% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 92.14% | 93.10% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 92.10% | 99.18% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 91.00% | 97.53% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.45% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.76% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.55% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.44% | 90.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.38% | 96.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.00% | 95.50% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 86.17% | 91.65% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.54% | 92.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.15% | 91.19% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.14% | 94.33% |
| CHEMBL1741221 | Q9Y4P1 | Cysteine protease ATG4B | 83.44% | 87.50% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 83.13% | 94.66% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 83.12% | 95.34% |
| CHEMBL264 | Q9Y5N1 | Histamine H3 receptor | 81.97% | 91.43% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.75% | 95.56% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 81.66% | 96.25% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 81.53% | 100.00% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 81.43% | 92.97% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.39% | 98.75% |
| CHEMBL4330 | Q9NS75 | Cysteinyl leukotriene receptor 2 | 80.16% | 98.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85246748 |
| LOTUS | LTS0166625 |
| wikiData | Q104193921 |