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(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N,3-dimethyl-2-(methylamino)butanamide

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 3e85b6f3-8507-454c-9102-a2a70d534276
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N,3-dimethyl-2-(methylamino)butanamide
SMILES (Canonical) CC(C)C(C(=O)N(C)C(C(C)C)C(=O)N(C)C(C(C)C)C(=O)N(C)C(C(C)C)C(=O)N(C)C(C(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)N(C)C(C(C)C)C(=O)N)NC
SMILES (Isomeric) CC(C)[C@@H](C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](CC1=CC=CC=C1)C(=O)N(C)[C@@H](C(C)C)C(=O)N)NC
InChI InChI=1S/C46H80N8O7/c1-26(2)34(48-13)42(57)51(16)37(29(7)8)44(59)53(18)39(31(11)12)46(61)54(19)38(30(9)10)45(60)52(17)36(28(5)6)43(58)49(14)33(25-32-23-21-20-22-24-32)41(56)50(15)35(27(3)4)40(47)55/h20-24,26-31,33-39,48H,25H2,1-19H3,(H2,47,55)/t33-,34-,35-,36-,37-,38-,39-/m0/s1
InChI Key JJEUMQYBLIJFIN-ZTYVOHGWSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C46H80N8O7
Molecular Weight 857.20 g/mol
Exact Mass 856.61499692 g/mol
Topological Polar Surface Area (TPSA) 177.00 Ų
XlogP 6.10
Atomic LogP (AlogP) 3.20
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 22

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N,3-dimethyl-2-(methylamino)butanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9136 91.36%
Caco-2 - 0.8322 83.22%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability + 0.6286 62.86%
Subcellular localzation Mitochondria 0.4545 45.45%
OATP2B1 inhibitior + 0.7189 71.89%
OATP1B1 inhibitior + 0.9213 92.13%
OATP1B3 inhibitior + 0.9448 94.48%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.7590 75.90%
P-glycoprotein inhibitior + 0.7642 76.42%
P-glycoprotein substrate + 0.6698 66.98%
CYP3A4 substrate + 0.5148 51.48%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7447 74.47%
CYP3A4 inhibition - 0.7801 78.01%
CYP2C9 inhibition - 0.9155 91.55%
CYP2C19 inhibition - 0.8140 81.40%
CYP2D6 inhibition - 0.9475 94.75%
CYP1A2 inhibition - 0.9404 94.04%
CYP2C8 inhibition - 0.8699 86.99%
CYP inhibitory promiscuity - 0.9594 95.94%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6630 66.30%
Carcinogenicity (trinary) Non-required 0.6806 68.06%
Eye corrosion - 0.9786 97.86%
Eye irritation - 0.9076 90.76%
Skin irritation - 0.7886 78.86%
Skin corrosion - 0.9359 93.59%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7049 70.49%
Micronuclear + 0.5900 59.00%
Hepatotoxicity - 0.5125 51.25%
skin sensitisation - 0.9037 90.37%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.6222 62.22%
Mitochondrial toxicity + 0.8087 80.87%
Nephrotoxicity - 0.7521 75.21%
Acute Oral Toxicity (c) III 0.6346 63.46%
Estrogen receptor binding + 0.7546 75.46%
Androgen receptor binding + 0.6215 62.15%
Thyroid receptor binding + 0.5851 58.51%
Glucocorticoid receptor binding + 0.7078 70.78%
Aromatase binding + 0.6044 60.44%
PPAR gamma + 0.7066 70.66%
Honey bee toxicity - 0.8701 87.01%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6700 67.00%
Fish aquatic toxicity - 0.3646 36.46%

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 98.76% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.83% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 95.33% 90.17%
CHEMBL3492 P49721 Proteasome Macropain subunit 93.77% 90.24%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.69% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.09% 99.17%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.78% 95.50%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 86.35% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 85.48% 94.73%
CHEMBL4208 P20618 Proteasome component C5 84.34% 90.00%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 81.37% 96.37%
CHEMBL4422 O14842 Free fatty acid receptor 1 80.80% 93.33%
CHEMBL3902 P09211 Glutathione S-transferase Pi 80.43% 93.81%

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 139591164
LOTUS LTS0234965
wikiData Q105129604