(2S)-N-[(1S)-1-(hydroxymethyl)-3-methyl-butyl]-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[1-[2-methyl-2-(tetradecanoylamino)propanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanoyl]amino]pentanediamide

Details

• Internal ID: 1a4bd92f-56b2-4d30-8c82-015d42aee215
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (2S)-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[1-[2-methyl-2-(tetradecanoylamino)propanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanoyl]amino]pentanediamide
• InChI: InChI=1S/C45H83N7O8/c1-10-11-12-13-14-15-16-17-18-19-20-23-38(55)51-45(8,9)44(60)52-26-21-22-36(52)42(58)49-35(28-31(4)5)41(57)50-39(32(6)7)43(59)48-34(24-25-37(46)54)40(56)47-33(29-53)27-30(2)3/h30-36,39,53H,10-29H2,1-9H3,(H2,46,54)(H,47,56)(H,48,59)(H,49,58)(H,50,57)(H,51,55)/t33-,34-,35-,36?,39-/m0/s1
• InChI Key: VCAGNEUDNVLWPT-OTWNAZPASA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₈₃N₇O₈
• Molecular Weight: 850.20 g/mol
• Exact Mass: 849.63031263 g/mol
• Topological Polar Surface Area (TPSA): 229.00 Ų
• XlogP: 7.20

Synonyms

• (2S)-N-[(1S)-1-(hydroxymethyl)-3-methyl-butyl]-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[1-[2-methyl-2-(tetradecanoylamino)propanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanoyl]amino]pentanediamide

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.80%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.59%	97.25%
CHEMBL3837	P07711	Cathepsin L	99.37%	96.61%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	98.98%	98.33%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	98.97%	92.38%
CHEMBL3359	P21462	Formyl peptide receptor 1	98.81%	93.56%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	98.72%	98.94%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	98.44%	91.81%
CHEMBL230	P35354	Cyclooxygenase-2	97.84%	89.63%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.82%	96.09%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	97.76%	92.86%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	97.30%	96.47%
CHEMBL237	P41145	Kappa opioid receptor	97.12%	98.10%
CHEMBL2514	O95665	Neurotensin receptor 2	96.81%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.69%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.69%	97.09%
CHEMBL4123	P30989	Neurotensin receptor 1	96.69%	96.67%
CHEMBL220	P22303	Acetylcholinesterase	96.35%	94.45%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	96.35%	95.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	96.08%	97.29%
CHEMBL4588	P22894	Matrix metalloproteinase 8	95.87%	94.66%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	95.76%	96.67%
CHEMBL299	P17252	Protein kinase C alpha	95.72%	98.03%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	95.06%	100.00%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	95.04%	97.50%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	95.04%	98.24%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	94.99%	83.14%
CHEMBL4227	P25090	Lipoxin A4 receptor	94.66%	100.00%
CHEMBL259	P32245	Melanocortin receptor 4	94.58%	95.38%
CHEMBL3468	P55210	Caspase-7	94.55%	95.68%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	94.29%	100.00%
CHEMBL3176	O43603	Galanin receptor 2	94.25%	98.89%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	94.18%	97.64%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	93.50%	97.43%
CHEMBL283	P08254	Matrix metalloproteinase 3	93.43%	97.29%
CHEMBL4625	Q07817	Apoptosis regulator Bcl-X	93.36%	99.77%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	93.30%	97.14%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	93.18%	82.69%
CHEMBL3437	Q16853	Amine oxidase, copper containing	93.02%	94.00%
CHEMBL340	P08684	Cytochrome P450 3A4	92.65%	91.19%
CHEMBL4801	P29466	Caspase-1	92.43%	96.85%
CHEMBL5103	Q969S8	Histone deacetylase 10	92.20%	90.08%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	92.12%	95.71%
CHEMBL321	P14780	Matrix metalloproteinase 9	92.06%	92.12%
CHEMBL333	P08253	Matrix metalloproteinase-2	91.83%	96.31%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	91.79%	97.47%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	91.64%	95.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	91.52%	93.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.44%	90.71%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	91.21%	87.16%
CHEMBL3238	P23786	Carnitine palmitoyltransferase 2	89.59%	94.05%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	89.34%	93.10%
CHEMBL4072	P07858	Cathepsin B	89.30%	93.67%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	89.26%	95.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	88.54%	96.90%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	87.85%	96.25%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	87.76%	97.23%
CHEMBL206	P03372	Estrogen receptor alpha	87.47%	97.64%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	87.47%	96.03%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	87.41%	92.88%
CHEMBL236	P41143	Delta opioid receptor	87.31%	99.35%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	87.03%	88.42%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	86.72%	95.27%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.61%	94.33%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	86.18%	97.50%
CHEMBL238	Q01959	Dopamine transporter	85.61%	95.88%
CHEMBL3018	Q9Y5Y6	Matriptase	85.53%	98.33%
CHEMBL3691	Q13822	Autotaxin	85.39%	96.39%
CHEMBL5255	O00206	Toll-like receptor 4	85.35%	92.50%
CHEMBL5979	P05186	Alkaline phosphatase, tissue-nonspecific isozyme	85.22%	85.40%
CHEMBL221	P23219	Cyclooxygenase-1	85.19%	90.17%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	85.03%	96.11%
CHEMBL3776	Q14790	Caspase-8	84.40%	97.06%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.02%	93.03%
CHEMBL274	P51681	C-C chemokine receptor type 5	83.02%	98.77%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	82.89%	95.36%
CHEMBL2664	P23526	Adenosylhomocysteinase	82.73%	86.67%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	82.59%	92.29%
CHEMBL2094135	Q96BI3	Gamma-secretase	82.21%	98.05%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.14%	95.89%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	81.69%	90.24%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.66%	94.45%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.62%	98.75%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	81.39%	90.24%
CHEMBL4330	Q9NS75	Cysteinyl leukotriene receptor 2	81.12%	98.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	80.74%	91.03%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.57%	96.00%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	80.50%	99.00%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	80.49%	96.00%
CHEMBL1968	P07099	Epoxide hydrolase 1	80.08%	98.57%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	80.05%	96.28%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.03%	91.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 511576
• LOTUS: LTS0128845
• wikiData: Q105283584