Phe-CO-Arg-Val-D-Phe-H

Details

• Internal ID: bc438e3e-7a12-4895-909e-0ac36fbdf6f1
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
• IUPAC Name: (2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-methyl-1-oxo-1-[[(2R)-1-oxo-3-phenylpropan-2-yl]amino]butan-2-yl]amino]-1-oxopentan-2-yl]carbamoylamino]-3-phenylpropanoic acid
• SMILES (Canonical): CC(C)C(C(=O)NC(CC1=CC=CC=C1)C=O)NC(=O)C(CCCN=C(N)N)NC(=O)NC(CC2=CC=CC=C2)C(=O)O
• SMILES (Isomeric): CC(C)[C@@H](C(=O)N[C@H](CC1=CC=CC=C1)C=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O
• InChI: InChI=1S/C30H41N7O6/c1-19(2)25(27(40)34-22(18-38)16-20-10-5-3-6-11-20)37-26(39)23(14-9-15-33-29(31)32)35-30(43)36-24(28(41)42)17-21-12-7-4-8-13-21/h3-8,10-13,18-19,22-25H,9,14-17H2,1-2H3,(H,34,40)(H,37,39)(H,41,42)(H4,31,32,33)(H2,35,36,43)/t22-,23+,24+,25+/m1/s1
• InChI Key: SABSBIPNNYDZRS-ROHNOIKCSA-N
• Popularity: 13 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₁N₇O₆
• Molecular Weight: 595.70 g/mol
• Exact Mass: 595.31183205 g/mol
• Topological Polar Surface Area (TPSA): 218.00 Ų
• XlogP: 1.70

Synonyms

• beta-MAPI
• 83830-01-7
• (2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-methyl-1-oxo-1-[[(2R)-1-oxo-3-phenylpropan-2-yl]amino]butan-2-yl]amino]-1-oxopentan-2-yl]carbamoylamino]-3-phenylpropanoic acid
• N-(N-(N2-(((1-Carboxy-2-phenylethyl)amino)carbonyl)-L-arginyl)-L-valyl)-D-phenylalanine, aldehyde deriv.
• N-[N-[N2-[[(1-Carboxy-2-phenylethyl)amino]carbonyl]-L-arginyl]-L-valyl]-D-phenylalanine, aldehyde deriv.
• .beta.-MAPI
• SCHEMBL17364033
• DTXSID70232735

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
CHEMBL4072	P07858	Cathepsin B	99.90%	93.67%
CHEMBL2581	P07339	Cathepsin D	99.31%	98.95%
CHEMBL3837	P07711	Cathepsin L	99.03%	96.61%
CHEMBL3492	P49721	Proteasome Macropain subunit	97.57%	90.24%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.57%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.22%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.17%	94.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	94.63%	93.56%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	94.54%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	94.42%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.11%	95.56%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	92.60%	98.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.96%	91.11%
CHEMBL3891	P07384	Calpain 1	91.91%	93.04%
CHEMBL1255126	O15151	Protein Mdm4	89.85%	90.20%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.60%	96.00%
CHEMBL2514	O95665	Neurotensin receptor 2	88.15%	100.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.04%	95.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.59%	93.00%
CHEMBL5028	O14672	ADAM10	85.09%	97.50%
CHEMBL2327	P21452	Neurokinin 2 receptor	83.30%	98.89%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.17%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.08%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	82.46%	94.73%
CHEMBL2535	P11166	Glucose transporter	81.00%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 455168
• LOTUS: LTS0214193
• wikiData: Q83113856