(2R)-2-[[(3S,9S,12S,15R)-3-(acetyloxymethyl)-7-methyl-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid

Details

• Internal ID: 3addd45e-c58b-4076-8866-740e9207d55b
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
• IUPAC Name: (2R)-2-[[(3S,9S,12S,15R)-3-(acetyloxymethyl)-7-methyl-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid
• SMILES (Canonical): CC(C)CC1C(=O)N(CC(=O)NC(C(=O)NCCCCC(C(=O)NC(C(=O)N1)C(C)C)NC(=O)NC(CC2=CC=CC=C2)C(=O)O)COC(=O)C)C
• SMILES (Isomeric): CC(C)C[C@H]1C(=O)N(CC(=O)N[C@H](C(=O)NCCCC[C@H](C(=O)N[C@H](C(=O)N1)C(C)C)NC(=O)N[C@H](CC2=CC=CC=C2)C(=O)O)COC(=O)C)C
• InChI: InChI=1S/C35H53N7O10/c1-20(2)16-25-33(48)42(6)18-28(44)37-27(19-52-22(5)43)30(45)36-15-11-10-14-24(31(46)41-29(21(3)4)32(47)38-25)39-35(51)40-26(34(49)50)17-23-12-8-7-9-13-23/h7-9,12-13,20-21,24-27,29H,10-11,14-19H2,1-6H3,(H,36,45)(H,37,44)(H,38,47)(H,41,46)(H,49,50)(H2,39,40,51)/t24-,25+,26-,27+,29+/m1/s1
• InChI Key: WRZIZKCPILZQPW-MNSURXOTSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₅₃N₇O₁₀
• Molecular Weight: 731.80 g/mol
• Exact Mass: 731.38539091 g/mol
• Topological Polar Surface Area (TPSA): 241.00 Ų
• XlogP: 1.80

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	98.43%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	97.93%	95.93%
CHEMBL221	P23219	Cyclooxygenase-1	97.10%	90.17%
CHEMBL3837	P07711	Cathepsin L	95.28%	96.61%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.49%	94.45%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	94.31%	97.64%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	94.09%	93.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.87%	97.09%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	91.16%	92.67%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.04%	93.56%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	90.59%	98.33%
CHEMBL5103	Q969S8	Histone deacetylase 10	89.47%	90.08%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.39%	85.14%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.13%	97.14%
CHEMBL4040	P28482	MAP kinase ERK2	84.35%	83.82%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.34%	95.89%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.16%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.64%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.30%	97.25%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	83.26%	95.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.32%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.82%	86.33%
CHEMBL3524	P56524	Histone deacetylase 4	81.33%	92.97%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.95%	99.17%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	80.85%	96.25%
CHEMBL1255126	O15151	Protein Mdm4	80.17%	90.20%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683809
• LOTUS: LTS0008406
• wikiData: Q105311727