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(2S)-N-[(2S,3S)-1-[[(2S,3S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-[(3S,9S,12S,15S,21S,23Z,27S,30S)-9,21-dibenzyl-12-(2-methylpropyl)-2,8,11,14,20,26,29-heptaoxo-27-propan-2-yl-1,7,10,13,19,22,25,28-octazatetracyclo[28.3.0.03,7.015,19]tritriacont-23-ene-24-carbonyl]pyrrolidine-2-carboxamide

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID abeaff82-e11c-451d-956d-4f476524eb3e
Taxonomy Organic Polymers > Polypeptides
IUPAC Name (2S)-N-[(2S,3S)-1-[[(2S,3S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-[(3S,9S,12S,15S,21S,23Z,27S,30S)-9,21-dibenzyl-12-(2-methylpropyl)-2,8,11,14,20,26,29-heptaoxo-27-propan-2-yl-1,7,10,13,19,22,25,28-octazatetracyclo[28.3.0.03,7.015,19]tritriacont-23-ene-24-carbonyl]pyrrolidine-2-carboxamide
SMILES (Canonical) CCC(C)C(C(=O)NC(C(C)CC)C(=O)NCC(=O)N)NC(=O)C1CCCN1C(=O)C2=CNC(C(=O)N3CCCC3C(=O)NC(C(=O)NC(C(=O)N4CCCC4C(=O)N5CCCC5C(=O)NC(C(=O)N2)C(C)C)CC6=CC=CC=C6)CC(C)C)CC7=CC=CC=C7
SMILES (Isomeric) CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)/C/2=C/N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N4CCC[C@H]4C(=O)N5CCC[C@H]5C(=O)N[C@H](C(=O)N2)C(C)C)CC6=CC=CC=C6)CC(C)C)CC7=CC=CC=C7
InChI InChI=1S/C66H95N13O12/c1-9-40(7)54(60(85)69-37-52(67)80)75-62(87)55(41(8)10-2)74-59(84)49-26-18-30-77(49)65(90)47-36-68-45(34-42-21-13-11-14-22-42)63(88)76-29-17-25-48(76)57(82)70-44(33-38(3)4)56(81)71-46(35-43-23-15-12-16-24-43)64(89)79-32-20-28-51(79)66(91)78-31-19-27-50(78)58(83)73-53(39(5)6)61(86)72-47/h11-16,21-24,36,38-41,44-46,48-51,53-55,68H,9-10,17-20,25-35,37H2,1-8H3,(H2,67,80)(H,69,85)(H,70,82)(H,71,81)(H,72,86)(H,73,83)(H,74,84)(H,75,87)/b47-36-/t40-,41-,44-,45-,46-,48-,49-,50-,51-,53-,54-,55-/m0/s1
InChI Key JUWGVTIMYSVRDI-KONYCJQDSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C66H95N13O12
Molecular Weight 1262.50 g/mol
Exact Mass 1261.72231552 g/mol
Topological Polar Surface Area (TPSA) 340.00 Ų
XlogP 5.30

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S)-N-[(2S,3S)-1-[[(2S,3S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-[(3S,9S,12S,15S,21S,23Z,27S,30S)-9,21-dibenzyl-12-(2-methylpropyl)-2,8,11,14,20,26,29-heptaoxo-27-propan-2-yl-1,7,10,13,19,22,25,28-octazatetracyclo[28.3.0.03,7.015,19]tritriacont-23-ene-24-carbonyl]pyrrolidine-2-carboxamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL2581 P07339 Cathepsin D 99.94% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.35% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 99.10% 90.17%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 98.03% 97.64%
CHEMBL333 P08253 Matrix metalloproteinase-2 96.82% 96.31%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 96.75% 82.38%
CHEMBL3524 P56524 Histone deacetylase 4 96.22% 92.97%
CHEMBL230 P35354 Cyclooxygenase-2 95.21% 89.63%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 95.01% 93.03%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.55% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.48% 91.11%
CHEMBL204 P00734 Thrombin 94.48% 96.01%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.29% 94.45%
CHEMBL2514 O95665 Neurotensin receptor 2 94.24% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 94.14% 97.14%
CHEMBL4588 P22894 Matrix metalloproteinase 8 93.91% 94.66%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.78% 95.56%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 93.24% 98.24%
CHEMBL4208 P20618 Proteasome component C5 92.77% 90.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 92.49% 98.33%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 92.17% 96.47%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 91.79% 95.00%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 90.69% 96.03%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 90.24% 93.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.76% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.84% 90.71%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.61% 82.69%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.45% 85.14%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.85% 90.08%
CHEMBL340 P08684 Cytochrome P450 3A4 85.11% 91.19%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.03% 97.25%
CHEMBL3310 Q96DB2 Histone deacetylase 11 84.43% 88.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.01% 100.00%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 83.55% 97.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.31% 95.89%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 82.76% 88.42%
CHEMBL5028 O14672 ADAM10 81.88% 97.50%
CHEMBL3729 P22748 Carbonic anhydrase IV 81.67% 99.23%
CHEMBL4071 P08311 Cathepsin G 81.18% 94.64%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 122183787
LOTUS LTS0080201
wikiData Q105135462