2-[2-[[2-[[2-[(2-acetamido-3-phenylpropanoyl)amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]propanoylamino]-N-[2-[[1-[[1-[[1-[3-(4-aminobutylamino)propylamino]-3-phenylpropan-2-yl]amino]-2-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-2-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-methylbutanamide

Details

• Internal ID: b45036c7-feec-412c-8aeb-9179d8f42717
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: 2-[2-[[2-[[2-[(2-acetamido-3-phenylpropanoyl)amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]propanoylamino]-N-[2-[[1-[[1-[[1-[3-(4-aminobutylamino)propylamino]-3-phenylpropan-2-yl]amino]-2-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-2-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-methylbutanamide
• InChI: InChI=1S/C61H91N13O9/c1-11-60(9,72-51(77)40(3)66-54(80)58(5,6)74-55(81)59(7,8)71-52(78)48(67-41(4)75)35-43-26-17-14-18-27-43)56(82)65-39-50(76)70-49(37-45-36-44-28-19-20-29-47(44)68-45)53(79)73-61(10,12-2)57(83)69-46(34-42-24-15-13-16-25-42)38-64-33-23-32-63-31-22-21-30-62/h13-20,24-29,36,40,46,48-49,63-64,68H,11-12,21-23,30-35,37-39,62H2,1-10H3,(H,65,82)(H,66,80)(H,67,75)(H,69,83)(H,70,76)(H,71,78)(H,72,77)(H,73,79)(H,74,81)
• InChI Key: XROULLGPIICIMZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₁H₉₁N₁₃O₉
• Molecular Weight: 1150.50 g/mol
• Exact Mass: 1149.70627153 g/mol
• Topological Polar Surface Area (TPSA): 328.00 Ų
• XlogP: 3.60

Synonyms

There are no found synonyms.

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	99.89%	98.95%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	98.66%	97.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.02%	96.09%
CHEMBL3837	P07711	Cathepsin L	96.81%	96.61%
CHEMBL1914	P06276	Butyrylcholinesterase	96.30%	95.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.13%	91.11%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	96.11%	91.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.53%	94.45%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	95.25%	95.50%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	94.34%	98.33%
CHEMBL2885	P07451	Carbonic anhydrase III	94.13%	87.45%
CHEMBL1255126	O15151	Protein Mdm4	93.83%	90.20%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	93.63%	97.29%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.38%	99.17%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	91.96%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.95%	95.56%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	89.93%	96.67%
CHEMBL2535	P11166	Glucose transporter	89.66%	98.75%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	88.71%	89.33%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.93%	100.00%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	87.42%	95.00%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	86.57%	97.64%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.63%	96.00%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	83.97%	82.86%
CHEMBL3401	O75469	Pregnane X receptor	83.83%	94.73%
CHEMBL221	P23219	Cyclooxygenase-1	83.67%	90.17%
CHEMBL2514	O95665	Neurotensin receptor 2	83.67%	100.00%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	83.27%	96.28%
CHEMBL1781	P11387	DNA topoisomerase I	83.08%	97.00%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	80.71%	97.53%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.41%	96.90%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 85176043
• LOTUS: LTS0222986
• wikiData: Q104201280