(2R,5R,12R,16S)-5-benzyl-16-[(2S)-butan-2-yl]-4,13,13-trimethyl-12-pent-4-ynyl-2-propan-2-yl-1,11-dioxa-4,7,15-triazacycloheptadecane-3,6,10,14,17-pentone

Details

• Internal ID: 25efafb6-b3e7-4e09-9ec0-1387cfe9e501
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: (2R,5R,12R,16S)-5-benzyl-16-[(2S)-butan-2-yl]-4,13,13-trimethyl-12-pent-4-ynyl-2-propan-2-yl-1,11-dioxa-4,7,15-triazacycloheptadecane-3,6,10,14,17-pentone
• SMILES (Canonical): CCC(C)C1C(=O)OC(C(=O)N(C(C(=O)NCCC(=O)OC(C(C(=O)N1)(C)C)CCCC#C)CC2=CC=CC=C2)C)C(C)C
• SMILES (Isomeric): CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@@H](C(=O)NCCC(=O)O[C@@H](C(C(=O)N1)(C)C)CCCC#C)CC2=CC=CC=C2)C)C(C)C
• InChI: InChI=1S/C34H49N3O7/c1-9-11-13-18-26-34(6,7)33(42)36-28(23(5)10-2)32(41)44-29(22(3)4)31(40)37(8)25(21-24-16-14-12-15-17-24)30(39)35-20-19-27(38)43-26/h1,12,14-17,22-23,25-26,28-29H,10-11,13,18-21H2,2-8H3,(H,35,39)(H,36,42)/t23-,25+,26+,28-,29+/m0/s1
• InChI Key: YGNYZDWBKLMWKA-AYBFHAJUSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₄₉N₃O₇
• Molecular Weight: 611.80 g/mol
• Exact Mass: 611.35705091 g/mol
• Topological Polar Surface Area (TPSA): 131.00 Ų
• XlogP: 5.20

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	99.70%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.41%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	98.30%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.57%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.66%	97.25%
CHEMBL4072	P07858	Cathepsin B	92.48%	93.67%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.58%	91.11%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	89.90%	93.00%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	89.37%	85.94%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	88.54%	82.38%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.46%	86.33%
CHEMBL255	P29275	Adenosine A2b receptor	88.06%	98.59%
CHEMBL5103	Q969S8	Histone deacetylase 10	86.88%	90.08%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.62%	99.23%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	85.42%	97.64%
CHEMBL3837	P07711	Cathepsin L	85.35%	96.61%
CHEMBL3227	P41594	Metabotropic glutamate receptor 5	83.79%	96.42%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.40%	95.50%
CHEMBL2996	Q05655	Protein kinase C delta	81.80%	97.79%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.31%	94.45%
CHEMBL4208	P20618	Proteasome component C5	81.30%	90.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.13%	90.24%
CHEMBL3310	Q96DB2	Histone deacetylase 11	81.00%	88.56%
CHEMBL4662	P28074	Proteasome Macropain subunit MB1	80.87%	93.85%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.64%	89.00%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	80.61%	92.67%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163186027
• LOTUS: LTS0131590
• wikiData: Q105348178