(2S,3S)-2-(dimethylamino)-N-[(2S)-2-[[(3R,5S)-3-methoxy-1-[(2S)-2-[(2R)-1-methoxy-2-methyl-3-oxo-3-[[(1R)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methylpentanamide

Details

• Internal ID: 586d0230-e654-4611-b985-9a2d78bf782a
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Isoleucine and derivatives
• IUPAC Name: (2S,3S)-2-(dimethylamino)-N-[(2S)-2-[[(3R,5S)-3-methoxy-1-[(2S)-2-[(2R)-1-methoxy-2-methyl-3-oxo-3-[[(1R)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methylpentanamide
• InChI: InChI=1S/C43H70N6O6S/c1-13-28(5)37(48(10)36(27(3)4)41(52)46-42(53)38(47(8)9)29(6)14-2)34(54-11)26-35(50)49-23-18-21-33(49)39(55-12)30(7)40(51)45-32(43-44-22-24-56-43)25-31-19-16-15-17-20-31/h15-17,19-20,22,24,27-30,32-34,36-39H,13-14,18,21,23,25-26H2,1-12H3,(H,45,51)(H,46,52,53)/t28-,29-,30+,32+,33-,34+,36-,37?,38-,39?/m0/s1
• InChI Key: QUBPPXJLERPMJG-KHXKPWQOSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₇₀N₆O₆S
• Molecular Weight: 799.10 g/mol
• Exact Mass: 798.50775515 g/mol
• Topological Polar Surface Area (TPSA): 162.00 Ų
• XlogP: 6.50

Synonyms

• L-Valinamide, N,N-dimethyl-L-isoleucyl-N-((1S,2R)-2-methoxy-4-((2S)-2-((1R,2R)-1-methoxy-2-methyl-3-oxo-3-(((1S)-2-phenyl-1-(2-thiazolyl)ethyl)amino)propyl)-1-pyrrolidinyl)-1-((1S)-1-methylpropyl)-4-oxobutyl)-N-methyl-
• N-[(2S)-2-{[(3R,5S)-3-Methoxy-1-{(2S)-2-[(2R)-1-methoxy-2-methyl-3-oxo-3-{[(1R)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino}propyl]pyrrolidin-1-yl}-5-methyl-1-oxoheptan-4-yl](methyl)amino}-3-methylbutanoyl]-N~2~,N~2~-dimethyl-L-isoleucinamide

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	99.90%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.66%	96.09%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	92.93%	98.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	92.05%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.84%	99.17%
CHEMBL5203	P33316	dUTP pyrophosphatase	91.77%	99.18%
CHEMBL221	P23219	Cyclooxygenase-1	91.73%	90.17%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	90.50%	95.17%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	89.84%	93.00%
CHEMBL4208	P20618	Proteasome component C5	89.17%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.28%	86.33%
CHEMBL340	P08684	Cytochrome P450 3A4	85.59%	91.19%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	85.57%	97.64%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.88%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.28%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.84%	85.14%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.70%	92.62%
CHEMBL5028	O14672	ADAM10	83.31%	97.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.88%	93.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.12%	95.50%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.62%	90.71%
CHEMBL2535	P11166	Glucose transporter	81.04%	98.75%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.11%	97.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 154160
• LOTUS: LTS0204105
• wikiData: Q82920661