N-[5-[(1-carbamoyl-2-oxopyrrolidin-3-yl)amino]-3-hydroxy-4-methyl-5-oxo-1-phenylpentan-2-yl]-2-[3-hydroxy-2-[(2-methoxyacetyl)amino]-4-methylpentanoyl]diazinane-3-carboxamide
| Internal ID | 854be7c5-25a5-4ebc-aae1-308cc2868f3e |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Leucine and derivatives |
| IUPAC Name | N-[5-[(1-carbamoyl-2-oxopyrrolidin-3-yl)amino]-3-hydroxy-4-methyl-5-oxo-1-phenylpentan-2-yl]-2-[3-hydroxy-2-[(2-methoxyacetyl)amino]-4-methylpentanoyl]diazinane-3-carboxamide |
| SMILES (Canonical) | CC(C)C(C(C(=O)N1C(CCCN1)C(=O)NC(CC2=CC=CC=C2)C(C(C)C(=O)NC3CCN(C3=O)C(=O)N)O)NC(=O)COC)O |
| SMILES (Isomeric) | CC(C)C(C(C(=O)N1C(CCCN1)C(=O)NC(CC2=CC=CC=C2)C(C(C)C(=O)NC3CCN(C3=O)C(=O)N)O)NC(=O)COC)O |
| InChI | InChI=1S/C31H47N7O9/c1-17(2)25(40)24(36-23(39)16-47-4)30(45)38-22(11-8-13-33-38)28(43)35-21(15-19-9-6-5-7-10-19)26(41)18(3)27(42)34-20-12-14-37(29(20)44)31(32)46/h5-7,9-10,17-18,20-22,24-26,33,40-41H,8,11-16H2,1-4H3,(H2,32,46)(H,34,42)(H,35,43)(H,36,39) |
| InChI Key | IAYPOIKGUHHBAU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H47N7O9 |
| Molecular Weight | 661.70 g/mol |
| Exact Mass | 661.34352610 g/mol |
| Topological Polar Surface Area (TPSA) | 233.00 Ų |
| XlogP | 0.60 |
| There are no found synonyms. |
![2D Structure of N-[5-[(1-carbamoyl-2-oxopyrrolidin-3-yl)amino]-3-hydroxy-4-methyl-5-oxo-1-phenylpentan-2-yl]-2-[3-hydroxy-2-[(2-methoxyacetyl)amino]-4-methylpentanoyl]diazinane-3-carboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/bec88e00-86df-11ee-9c65-b5277fdaf4d2.jpg "2D Structure of N-[5-[(1-carbamoyl-2-oxopyrrolidin-3-yl)amino]-3-hydroxy-4-methyl-5-oxo-1-phenylpentan-2-yl]-2-[3-hydroxy-2-[(2-methoxyacetyl)amino]-4-methylpentanoyl]diazinane-3-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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.93% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.94% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.80% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.91% | 97.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 95.05% | 93.03% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.81% | 89.63% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.43% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 94.35% | 95.89% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 93.19% | 97.64% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 91.39% | 97.14% |
| CHEMBL3837 | P07711 | Cathepsin L | 90.63% | 96.61% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.33% | 85.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.86% | 82.69% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.76% | 97.25% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 89.17% | 98.33% |
| CHEMBL4072 | P07858 | Cathepsin B | 88.10% | 93.67% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 87.96% | 95.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.75% | 93.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.92% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.75% | 95.56% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 86.59% | 90.20% |
| CHEMBL5028 | O14672 | ADAM10 | 86.38% | 97.50% |
| CHEMBL1991 | O14920 | Inhibitor of nuclear factor kappa B kinase beta subunit | 84.47% | 97.15% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.91% | 90.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.93% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.93% | 96.47% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.80% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.78% | 99.17% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.66% | 98.59% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 81.53% | 94.66% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.28% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.20% | 90.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.02% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 76044705 |
| LOTUS | LTS0188422 |
| wikiData | Q104168581 |