2-[[3-(Acetyloxymethyl)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid

Details

• Internal ID: f79f5f12-a910-414b-8a14-d1ef2863995a
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: 2-[[3-(acetyloxymethyl)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid
• SMILES (Canonical): CC(C)C1C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NCCCCC(C(=O)N1)NC(=O)NC(CC2=CC=CC=C2)C(=O)O)COC(=O)C)CCC3=CC=C(C=C3)O)C)CCC4=CC=CC=C4
• SMILES (Isomeric): CC(C)C1C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NCCCCC(C(=O)N1)NC(=O)NC(CC2=CC=CC=C2)C(=O)O)COC(=O)C)CCC3=CC=C(C=C3)O)C)CCC4=CC=CC=C4
• InChI: InChI=1S/C47H61N7O11/c1-29(2)40-44(60)49-36(24-20-31-13-7-5-8-14-31)45(61)54(4)39(25-21-32-18-22-34(56)23-19-32)43(59)50-38(28-65-30(3)55)41(57)48-26-12-11-17-35(42(58)53-40)51-47(64)52-37(46(62)63)27-33-15-9-6-10-16-33/h5-10,13-16,18-19,22-23,29,35-40,56H,11-12,17,20-21,24-28H2,1-4H3,(H,48,57)(H,49,60)(H,50,59)(H,53,58)(H,62,63)(H2,51,52,64)
• InChI Key: GGPBHVWOLIWSOQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₆₁N₇O₁₁
• Molecular Weight: 900.00 g/mol
• Exact Mass: 899.44290579 g/mol
• Topological Polar Surface Area (TPSA): 262.00 Ų
• XlogP: 4.40

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	99.93%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.74%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	97.97%	95.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.62%	94.45%
CHEMBL5103	Q969S8	Histone deacetylase 10	96.90%	90.08%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	96.22%	94.62%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	93.21%	93.00%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	92.32%	97.64%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.06%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.91%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.86%	91.11%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	90.68%	92.67%
CHEMBL268	P43235	Cathepsin K	90.30%	96.85%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	88.42%	94.23%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.12%	93.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.89%	95.50%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	85.90%	95.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.59%	97.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.48%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.07%	86.33%
CHEMBL3437	Q16853	Amine oxidase, copper containing	84.34%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.31%	95.89%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.09%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	83.58%	90.17%
CHEMBL1808	P12821	Angiotensin-converting enzyme	83.03%	93.39%
CHEMBL1801	P00747	Plasminogen	82.59%	92.44%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.96%	99.15%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.90%	95.56%
CHEMBL3310	Q96DB2	Histone deacetylase 11	81.83%	88.56%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	81.19%	98.33%
CHEMBL3663	P62993	Growth factor receptor-bound protein 2	81.01%	90.00%
CHEMBL3202	P48147	Prolyl endopeptidase	80.87%	90.65%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	80.27%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 76512077
• LOTUS: LTS0215713
• wikiData: Q104167147