(2R,3R)-4-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-[acetyl(hydroxy)amino]-1-[[(E)-1-[[(2R)-3-hydroxy-1-[[(3R)-1-hydroxy-2-oxopiperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobut-2-en-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-amino-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[[(Z)-dodec-5-enoyl]amino]-2-hydroxy-4-oxobutanoic acid

Details

• Internal ID: 65a55da5-0e4f-4712-a2c2-cef505d1d836
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: (2R,3R)-4-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-[acetyl(hydroxy)amino]-1-[[(E)-1-[[(2R)-3-hydroxy-1-[[(3R)-1-hydroxy-2-oxopiperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobut-2-en-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-amino-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[[(Z)-dodec-5-enoyl]amino]-2-hydroxy-4-oxobutanoic acid
• SMILES (Canonical): CCCCCCC=CCCCC(=O)NC(C(C(=O)O)O)C(=O)NC(CO)C(=O)NC(CCC(=O)N)C(=O)NC(CO)C(=O)NC(CCCN(C(=O)C)O)C(=O)NC(=CC)C(=O)NC(CO)C(=O)NC1CCCN(C1=O)O
• SMILES (Isomeric): CCCCCC/C=C\CCCC(=O)N[C@H]([C@H](C(=O)O)O)C(=O)N[C@H](CO)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN(C(=O)C)O)C(=O)N/C(=C/C)/C(=O)N[C@H](CO)C(=O)N[C@@H]1CCCN(C1=O)O
• InChI: InChI=1S/C46H75N11O19/c1-4-6-7-8-9-10-11-12-13-18-35(63)55-36(37(64)46(73)74)44(71)54-33(25-60)42(69)50-29(19-20-34(47)62)40(67)53-31(23-58)41(68)49-28(16-14-21-56(75)26(3)61)39(66)48-27(5-2)38(65)52-32(24-59)43(70)51-30-17-15-22-57(76)45(30)72/h5,10-11,28-33,36-37,58-60,64,75-76H,4,6-9,12-25H2,1-3H3,(H2,47,62)(H,48,66)(H,49,68)(H,50,69)(H,51,70)(H,52,65)(H,53,67)(H,54,71)(H,55,63)(H,73,74)/b11-10-,27-5+/t28-,29-,30+,31-,32+,33+,36+,37+/m0/s1
• InChI Key: INUZTVUOUNUWAD-BNWVWIPZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₇₅N₁₁O₁₉
• Molecular Weight: 1086.10 g/mol
• Exact Mass: 1085.52406921 g/mol
• Topological Polar Surface Area (TPSA): 475.00 Ų
• XlogP: -3.80

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	99.85%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	98.71%	99.17%
CHEMBL221	P23219	Cyclooxygenase-1	98.47%	90.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	97.16%	93.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	97.13%	93.00%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	96.82%	98.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.02%	96.09%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	95.88%	91.81%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	95.80%	82.69%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	94.80%	95.00%
CHEMBL2514	O95665	Neurotensin receptor 2	93.72%	100.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	93.19%	90.08%
CHEMBL4588	P22894	Matrix metalloproteinase 8	92.86%	94.66%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.67%	91.11%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	92.16%	96.47%
CHEMBL230	P35354	Cyclooxygenase-2	91.99%	89.63%
CHEMBL259	P32245	Melanocortin receptor 4	91.83%	95.38%
CHEMBL340	P08684	Cytochrome P450 3A4	91.58%	91.19%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	91.34%	95.50%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	91.12%	93.10%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.65%	97.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	90.22%	97.29%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	90.11%	96.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.01%	94.45%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	89.63%	96.38%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	89.29%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	88.89%	100.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	88.75%	96.90%
CHEMBL3837	P07711	Cathepsin L	88.60%	96.61%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	87.99%	92.32%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.18%	95.89%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	85.75%	96.11%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	85.49%	97.50%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	85.39%	97.64%
CHEMBL3629	P68400	Casein kinase II alpha	85.07%	98.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.88%	90.71%
CHEMBL4040	P28482	MAP kinase ERK2	84.80%	83.82%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.40%	99.23%
CHEMBL220	P22303	Acetylcholinesterase	84.39%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.28%	95.56%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.26%	94.33%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	82.81%	92.86%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	82.80%	97.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.27%	97.14%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	82.21%	95.36%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	81.92%	92.08%
CHEMBL5255	O00206	Toll-like receptor 4	81.71%	92.50%
CHEMBL5028	O14672	ADAM10	81.32%	97.50%
CHEMBL1873	P00750	Tissue-type plasminogen activator	80.78%	93.33%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	80.46%	97.47%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.37%	95.89%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.14%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44139239
• LOTUS: LTS0068979
• wikiData: Q105116416