(2S)-N-[(3S,4S,7R,10E)-7-butan-2-yl-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-2-(dimethylamino)-3-phenylpropanamide

Details

• Internal ID: ae0c1db0-ecec-4f11-b2be-9e372e34b4d5
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (2S)-N-[(3S,4S,7R,10E)-7-butan-2-yl-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-2-(dimethylamino)-3-phenylpropanamide
• SMILES (Canonical): CCC(C)C1C(=O)NC=CC2=CC=C(C=C2)OC(C(C(=O)N1)NC(=O)C(CC3=CC=CC=C3)N(C)C)C(C)C
• SMILES (Isomeric): CCC(C)[C@@H]1C(=O)N/C=C/C2=CC=C(C=C2)O[C@H]([C@@H](C(=O)N1)NC(=O)[C@H](CC3=CC=CC=C3)N(C)C)C(C)C
• InChI: InChI=1S/C31H42N4O4/c1-7-21(4)26-30(37)32-18-17-22-13-15-24(16-14-22)39-28(20(2)3)27(31(38)33-26)34-29(36)25(35(5)6)19-23-11-9-8-10-12-23/h8-18,20-21,25-28H,7,19H2,1-6H3,(H,32,37)(H,33,38)(H,34,36)/b18-17+/t21?,25-,26+,27-,28-/m0/s1
• InChI Key: NFJKQANKUCVGAW-NXJGZYDUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₂N₄O₄
• Molecular Weight: 534.70 g/mol
• Exact Mass: 534.32060583 g/mol
• Topological Polar Surface Area (TPSA): 99.80 Ų
• XlogP: 5.20

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	99.50%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	98.82%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.23%	96.09%
CHEMBL3837	P07711	Cathepsin L	93.62%	96.61%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.62%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.90%	95.56%
CHEMBL4072	P07858	Cathepsin B	89.31%	93.67%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.13%	95.50%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	86.96%	97.64%
CHEMBL5103	Q969S8	Histone deacetylase 10	84.22%	90.08%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.08%	93.00%
CHEMBL3401	O75469	Pregnane X receptor	82.84%	94.73%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.54%	93.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.95%	97.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.60%	91.11%
CHEMBL1255126	O15151	Protein Mdm4	80.10%	90.20%
CHEMBL340	P08684	Cytochrome P450 3A4	80.02%	91.19%

Plants that contains it

• Ziziphus lotus

Cross-Links

• PubChem: 101921404
• LOTUS: LTS0096986
• wikiData: Q105178509