(2S,3S)-N-[(2S)-1-[(3S,7S,10S,13E)-10-[(2S)-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]-1-oxo-3-phenylpropan-2-yl]-2-(dimethylamino)-3-methylpentanamide

Details

• Internal ID: 06f548c9-2f34-424e-9b2d-00cd1227fda5
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (2S,3S)-N-[(2S)-1-[(3S,7S,10S,13E)-10-[(2S)-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]-1-oxo-3-phenylpropan-2-yl]-2-(dimethylamino)-3-methylpentanamide
• SMILES (Canonical): CCC(C)C1C(=O)NC=CC2=C(C=CC(=C2)OC3CCN(C3C(=O)N1)C(=O)C(CC4=CC=CC=C4)NC(=O)C(C(C)CC)N(C)C)OC
• SMILES (Isomeric): CC[C@H](C)[C@H]1C(=O)N/C=C/C2=C(C=CC(=C2)O[C@H]3CCN([C@@H]3C(=O)N1)C(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H]([C@@H](C)CC)N(C)C)OC
• InChI: InChI=1S/C37H51N5O6/c1-8-23(3)31-34(43)38-19-17-26-22-27(15-16-29(26)47-7)48-30-18-20-42(33(30)36(45)40-31)37(46)28(21-25-13-11-10-12-14-25)39-35(44)32(41(5)6)24(4)9-2/h10-17,19,22-24,28,30-33H,8-9,18,20-21H2,1-7H3,(H,38,43)(H,39,44)(H,40,45)/b19-17+/t23-,24-,28-,30-,31-,32-,33-/m0/s1
• InChI Key: IQWOZPMCQYCQOS-WQKKCOBFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₅₁N₅O₆
• Molecular Weight: 661.80 g/mol
• Exact Mass: 661.38393436 g/mol
• Topological Polar Surface Area (TPSA): 129.00 Ų
• XlogP: 5.30

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	99.70%	96.61%
CHEMBL2581	P07339	Cathepsin D	99.63%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.95%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.57%	85.14%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	95.73%	97.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.72%	95.56%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	94.53%	97.64%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.00%	99.17%
CHEMBL1255126	O15151	Protein Mdm4	92.82%	90.20%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	92.08%	98.33%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	91.99%	93.00%
CHEMBL4208	P20618	Proteasome component C5	88.88%	90.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.14%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.68%	95.89%
CHEMBL221	P23219	Cyclooxygenase-1	87.40%	90.17%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	87.22%	96.21%
CHEMBL2413	P32246	C-C chemokine receptor type 1	85.82%	89.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.63%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.13%	97.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.74%	96.47%
CHEMBL340	P08684	Cytochrome P450 3A4	83.59%	91.19%
CHEMBL2535	P11166	Glucose transporter	82.06%	98.75%
CHEMBL209	P07477	Trypsin I	81.72%	90.00%
CHEMBL4588	P22894	Matrix metalloproteinase 8	80.30%	94.66%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.21%	91.11%

Plants that contains it

• Paliurus ramosissimus

Cross-Links

• PubChem: 101063131
• LOTUS: LTS0022688
• wikiData: Q105118657