(2S)-N-[(2S,3S)-1-[(3S,10S,13E)-10-butan-2-yl-16-methoxy-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.3.1.03,7]nonadeca-1(19),13,15,17-tetraen-6-yl]-3-methyl-1-oxopentan-2-yl]-4-methyl-2-(methylamino)pentanamide

Details

• Internal ID: 9422b3fb-1139-4371-8ed4-747b3935a9c8
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (2S)-N-[(2S,3S)-1-[(3S,10S,13E)-10-butan-2-yl-16-methoxy-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.3.1.03,7]nonadeca-1(19),13,15,17-tetraen-6-yl]-3-methyl-1-oxopentan-2-yl]-4-methyl-2-(methylamino)pentanamide
• SMILES (Canonical): CCC(C)C1C(=O)NC=CC2=C(C=CC(=C2)OC3CCN(C3C(=O)N1)C(=O)C(C(C)CC)NC(=O)C(CC(C)C)NC)OC
• SMILES (Isomeric): CC[C@H](C)[C@@H](C(=O)N1CC[C@H]2C1C(=O)N[C@H](C(=O)N/C=C/C3=C(C=CC(=C3)O2)OC)C(C)CC)NC(=O)[C@H](CC(C)C)NC
• InChI: InChI=1S/C33H51N5O6/c1-9-20(5)27-31(40)35-15-13-22-18-23(11-12-25(22)43-8)44-26-14-16-38(29(26)32(41)36-27)33(42)28(21(6)10-2)37-30(39)24(34-7)17-19(3)4/h11-13,15,18-21,24,26-29,34H,9-10,14,16-17H2,1-8H3,(H,35,40)(H,36,41)(H,37,39)/b15-13+/t20?,21-,24-,26-,27-,28-,29?/m0/s1
• InChI Key: OYQIFZWXPYLCEX-MCEVBXRSSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₅₁N₅O₆
• Molecular Weight: 613.80 g/mol
• Exact Mass: 613.38393436 g/mol
• Topological Polar Surface Area (TPSA): 138.00 Ų
• XlogP: 4.50

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
CHEMBL3837	P07711	Cathepsin L	99.74%	96.61%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.00%	96.09%
CHEMBL2581	P07339	Cathepsin D	98.84%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.48%	85.14%
CHEMBL220	P22303	Acetylcholinesterase	95.32%	94.45%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.72%	94.45%
CHEMBL4208	P20618	Proteasome component C5	93.44%	90.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	92.28%	97.14%
CHEMBL4072	P07858	Cathepsin B	92.10%	93.67%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	91.72%	96.21%
CHEMBL4588	P22894	Matrix metalloproteinase 8	91.59%	94.66%
CHEMBL2413	P32246	C-C chemokine receptor type 1	91.50%	89.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.32%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.13%	90.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.98%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.61%	99.17%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	88.06%	98.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.56%	93.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.86%	95.89%
CHEMBL2535	P11166	Glucose transporter	84.77%	98.75%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.15%	97.25%
CHEMBL255	P29275	Adenosine A2b receptor	84.06%	98.59%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.85%	96.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.12%	91.11%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.90%	93.03%
CHEMBL340	P08684	Cytochrome P450 3A4	81.65%	91.19%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	81.56%	92.88%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	81.07%	83.10%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.74%	95.89%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	80.54%	90.24%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.34%	86.33%

Plants that contains it

• Paliurus ramosissimus

Cross-Links

• PubChem: 101204207
• LOTUS: LTS0127764
• wikiData: Q105203489