(2S)-N-[(3S,4S,7R,10Z)-7-benzyl-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: 5d0d9a66-dde5-4606-96d7-41cbf6017707
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
• IUPAC Name: (2S)-N-[(3S,4S,7R,10Z)-7-benzyl-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): CC(C)C1C(C(=O)NC(C(=O)NC=CC2=CC=C(O1)C=C2)CC3=CC=CC=C3)NC(=O)C(CC4=CC=CC=C4)N(C)C
• SMILES (Isomeric): CC(C)[C@H]1[C@@H](C(=O)N[C@@H](C(=O)N/C=C\C2=CC=C(O1)C=C2)CC3=CC=CC=C3)NC(=O)[C@H](CC4=CC=CC=C4)N(C)C
• InChI: InChI=1S/C34H40N4O4/c1-23(2)31-30(37-33(40)29(38(3)4)22-26-13-9-6-10-14-26)34(41)36-28(21-25-11-7-5-8-12-25)32(39)35-20-19-24-15-17-27(42-31)18-16-24/h5-20,23,28-31H,21-22H2,1-4H3,(H,35,39)(H,36,41)(H,37,40)/b20-19-/t28-,29+,30+,31+/m1/s1
• InChI Key: PEINZJYANJZEKK-IBTMFVNCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₄₀N₄O₄
• Molecular Weight: 568.70 g/mol
• Exact Mass: 568.30495577 g/mol
• Topological Polar Surface Area (TPSA): 99.80 Ų
• XlogP: 5.50

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	99.44%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	96.51%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.24%	96.09%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	91.74%	97.64%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.22%	99.17%
CHEMBL3837	P07711	Cathepsin L	91.14%	96.61%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	89.34%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.20%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	85.78%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.64%	85.14%
CHEMBL1255126	O15151	Protein Mdm4	85.60%	90.20%
CHEMBL340	P08684	Cytochrome P450 3A4	85.32%	91.19%
CHEMBL5103	Q969S8	Histone deacetylase 10	84.96%	90.08%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.74%	91.11%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.98%	97.14%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.71%	93.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.28%	99.23%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.16%	92.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.37%	95.89%

Plants that contains it

• Scutia buxifolia

Cross-Links

• PubChem: 163185777
• LOTUS: LTS0231603
• wikiData: Q104202974