(2S)-N-[5-[[(2R)-5-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]pentanoyl]amino]pentyl]-2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]butanediamide

Details

• Internal ID: abf343a6-5642-42f8-bb7a-267cf31f93b8
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: (2S)-N-[5-[[(2R)-5-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]pentanoyl]amino]pentyl]-2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]butanediamide
• SMILES (Canonical): C1=CC(=C(C=C1O)O)CC(=O)NC(CC(=O)N)C(=O)NCCCCCNC(=O)C(CCCN)NC(=O)C(CCCN=C(N)N)N
• SMILES (Isomeric): C1=CC(=C(C=C1O)O)CC(=O)N[C@@H](CC(=O)N)C(=O)NCCCCCNC(=O)[C@@H](CCCN)NC(=O)[C@H](CCCN=C(N)N)N
• InChI: InChI=1S/C28H48N10O7/c29-10-4-7-20(38-25(43)19(30)6-5-13-36-28(32)33)26(44)34-11-2-1-3-12-35-27(45)21(16-23(31)41)37-24(42)14-17-8-9-18(39)15-22(17)40/h8-9,15,19-21,39-40H,1-7,10-14,16,29-30H2,(H2,31,41)(H,34,44)(H,35,45)(H,37,42)(H,38,43)(H4,32,33,36)/t19-,20+,21-/m0/s1
• InChI Key: CRZSEQMZZYKNLU-HBMCJLEFSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₄₈N₁₀O₇
• Molecular Weight: 636.70 g/mol
• Exact Mass: 636.37074391 g/mol
• Topological Polar Surface Area (TPSA): 316.00 Ų
• XlogP: -3.50

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.85%	91.11%
CHEMBL2581	P07339	Cathepsin D	99.37%	98.95%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	98.22%	97.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.52%	99.17%
CHEMBL1255126	O15151	Protein Mdm4	97.42%	90.20%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.03%	96.09%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	96.66%	96.67%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	94.91%	97.21%
CHEMBL236	P41143	Delta opioid receptor	94.20%	99.35%
CHEMBL2514	O95665	Neurotensin receptor 2	93.89%	100.00%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	93.74%	82.86%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	93.32%	91.79%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	93.10%	93.10%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	92.96%	96.95%
CHEMBL2535	P11166	Glucose transporter	92.45%	98.75%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	92.35%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.87%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.04%	94.45%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.01%	99.15%
CHEMBL3891	P07384	Calpain 1	90.39%	93.04%
CHEMBL4581	P52732	Kinesin-like protein 1	89.26%	93.18%
CHEMBL2094135	Q96BI3	Gamma-secretase	88.01%	98.05%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.58%	96.00%
CHEMBL1914	P06276	Butyrylcholinesterase	86.51%	95.00%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	85.28%	85.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.84%	95.56%
CHEMBL3776	Q14790	Caspase-8	84.78%	97.06%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	83.54%	98.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.46%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	82.70%	91.19%
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	82.29%	94.01%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.22%	82.69%
CHEMBL3437	Q16853	Amine oxidase, copper containing	82.14%	94.00%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	81.94%	98.94%
CHEMBL3038469	P24941	CDK2/Cyclin A	81.67%	91.38%
CHEMBL3018	Q9Y5Y6	Matriptase	81.53%	98.33%
CHEMBL221	P23219	Cyclooxygenase-1	80.44%	90.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162958817
• LOTUS: LTS0127286
• wikiData: Q104969030