Acetylpepstatin

Details

• Internal ID: 591fb15d-9361-4bb9-95f1-66858374a945
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: (3S,4S)-4-[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoyl]amino]-3-hydroxy-6-methylheptanoic acid
• SMILES (Canonical): CC(C)CC(C(CC(=O)O)O)NC(=O)C(C)NC(=O)CC(C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C)O
• SMILES (Isomeric): C[C@@H](C(=O)N[C@@H](CC(C)C)[C@H](CC(=O)O)O)NC(=O)C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)C)O
• InChI: InChI=1S/C31H57N5O9/c1-15(2)11-21(35-30(44)28(18(7)8)36-31(45)27(17(5)6)33-20(10)37)23(38)13-25(40)32-19(9)29(43)34-22(12-16(3)4)24(39)14-26(41)42/h15-19,21-24,27-28,38-39H,11-14H2,1-10H3,(H,32,40)(H,33,37)(H,34,43)(H,35,44)(H,36,45)(H,41,42)/t19-,21-,22-,23-,24-,27-,28-/m0/s1
• InChI Key: WKYBEGDEGRCZNF-LBTYKNIQSA-N
• Popularity: 418 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₅₇N₅O₉
• Molecular Weight: 643.80 g/mol
• Exact Mass: 643.41562841 g/mol
• Topological Polar Surface Area (TPSA): 223.00 Ų
• XlogP: 1.70

Synonyms

• Acetylpepstatin
• 28575-34-0
• Acetyl pepstatin
• (3S,4S)-4-[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoyl]amino]-3-hydroxy-6-methylheptanoic acid
• Pepstatin A (acetate)
• Pepstatin Ac
• Pepsidin C
• Pepsidine C
• 5hvp
• N-Acetyl Pepstatin
• S-PI
• S-PI (pepsin inhibitor)
• CHEMBL301728
• SCHEMBL10777706
• DTXSID70182781
• Pepsin inhibitor S-PI-D (8CI)
• HY-P1436
• BDBM50368642
• MFCD00214071
• AKOS027470304
• Pepstatin A, 1-(N-acetyl-L-valine)-
• (3S,4S)-4-[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methyl-butanoyl]amino]-3-methyl-butanoyl]amino]-3-hydroxy-6-methyl-heptanoyl]amino]propanoyl]amino]-3-hydroxy-6-methyl-heptanoic acid
• Pepsin inhibitor (Streptomyces naniwaensis)
• CS-0033333
• J-017129
• L-Alaninamide, N-acetyl-L-valyl-L-valyl-(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl-N-[(1S)-1-[(1S)-2-carboxy-1-hydroxyethyl]-3-methylbutyl]- (9CI)
• L-Valinamide, N-(3-methyl-1-oxobutyl)-L-valyl-N-[4-[[2-[[1-(2-carboxy-1-hydroxyethyl)-3-methylbutyl]amino]-1-methyl-2-oxoethyl]amino]-2-hydroxy-1-(2-methylpropyl)-4-oxobutyl]-, monoacetate (ester), [1S-[1R*,2R*,4[R*[R*(R*)]]]]- (9CI)
• L-valinamide, N-acetyl-L-valyl-N-[(1S,2S)-4-[[(1S)-2-[[(1S)-1-[(1S)-2-carboxy-1-hydroxyethyl]-3-methylbutyl]amino]-1-methyl-2-oxoethyl]amino]-2-hydroxy-1-(2-methylpropyl)-4-oxobutyl]-

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	99.60%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	97.93%	83.82%
CHEMBL3776	Q14790	Caspase-8	96.67%	97.06%
CHEMBL3308	P55212	Caspase-6	96.13%	97.56%
CHEMBL221	P23219	Cyclooxygenase-1	95.00%	90.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.12%	85.14%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	92.94%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.98%	91.11%
CHEMBL4801	P29466	Caspase-1	91.41%	96.85%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.60%	96.09%
CHEMBL230	P35354	Cyclooxygenase-2	89.26%	89.63%
CHEMBL3468	P55210	Caspase-7	88.48%	95.68%
CHEMBL2094135	Q96BI3	Gamma-secretase	87.81%	98.05%
CHEMBL2413	P32246	C-C chemokine receptor type 1	87.79%	89.50%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	87.41%	90.93%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.37%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.23%	96.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.08%	93.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.20%	96.47%
CHEMBL1255126	O15151	Protein Mdm4	84.21%	90.20%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.34%	94.45%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.09%	97.21%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	81.11%	92.29%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.80%	95.50%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	80.65%	97.50%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	80.65%	89.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 5481345
• LOTUS: LTS0079190
• wikiData: Q76309335