(2S,3R)-N-[(2S)-1-[(3S,7S,10S,13Z)-10-[(2R)-butan-2-yl]-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(18),13,15(19),16-tetraen-6-yl]-1-oxo-3-phenylpropan-2-yl]-3-methyl-2-(methylamino)pentanamide

Details

• Internal ID: 231ffec7-28c7-49c8-83cd-0cc706d326a3
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
• IUPAC Name: (2S,3R)-N-[(2S)-1-[(3S,7S,10S,13Z)-10-[(2R)-butan-2-yl]-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(18),13,15(19),16-tetraen-6-yl]-1-oxo-3-phenylpropan-2-yl]-3-methyl-2-(methylamino)pentanamide
• SMILES (Canonical): CCC(C)C1C(=O)NC=CC2=CC=C(C=C2)OC3CCN(C3C(=O)N1)C(=O)C(CC4=CC=CC=C4)NC(=O)C(C(C)CC)NC
• SMILES (Isomeric): CC[C@@H](C)[C@H]1C(=O)N/C=C\C2=CC=C(C=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)NC
• InChI: InChI=1S/C35H47N5O5/c1-6-22(3)29(36-5)33(42)38-27(21-25-11-9-8-10-12-25)35(44)40-20-18-28-31(40)34(43)39-30(23(4)7-2)32(41)37-19-17-24-13-15-26(45-28)16-14-24/h8-17,19,22-23,27-31,36H,6-7,18,20-21H2,1-5H3,(H,37,41)(H,38,42)(H,39,43)/b19-17-/t22-,23-,27+,28+,29+,30+,31+/m1/s1
• InChI Key: VTDLGHFMEISLMC-OYODBYELSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₄₇N₅O₅
• Molecular Weight: 617.80 g/mol
• Exact Mass: 617.35771962 g/mol
• Topological Polar Surface Area (TPSA): 129.00 Ų
• XlogP: 4.80

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	99.83%	98.95%
CHEMBL3837	P07711	Cathepsin L	99.53%	96.61%
CHEMBL221	P23219	Cyclooxygenase-1	98.03%	90.17%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	97.19%	98.33%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	96.91%	97.64%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.50%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.26%	95.56%
CHEMBL4588	P22894	Matrix metalloproteinase 8	91.71%	94.66%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	91.17%	97.14%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.73%	93.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.42%	97.09%
CHEMBL1801	P00747	Plasminogen	86.28%	92.44%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.53%	93.56%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	85.25%	93.03%
CHEMBL4208	P20618	Proteasome component C5	84.20%	90.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.03%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.89%	99.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.85%	99.17%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.34%	96.47%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	81.98%	91.81%
CHEMBL5103	Q969S8	Histone deacetylase 10	81.61%	90.08%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.41%	94.45%
CHEMBL2327	P21452	Neurokinin 2 receptor	81.30%	98.89%
CHEMBL2514	O95665	Neurotensin receptor 2	81.17%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.12%	90.71%
CHEMBL4523377	Q86WV6	Stimulator of interferon genes protein	80.57%	95.48%
CHEMBL5028	O14672	ADAM10	80.25%	97.50%
CHEMBL4072	P07858	Cathepsin B	80.06%	93.67%

Plants that contains it

• Paliurus ramosissimus

Cross-Links

• PubChem: 163194367
• LOTUS: LTS0072339
• wikiData: Q105292674