General Information of the Compound
| Compound ID |
CP0495928
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(S)-2-((S)-1-((S)-2-((2S,3S)-2-(3-(4-hydroxybenzyl)-5-((S)-2-amino-3-methylbutanamido)benzamido)-3-methylpentanamido)-3-(1H-imidazol-5-yl)propanoyl)pyrrolidine-2-carboxamido)-3-phenylpropanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C45H56N8O8
|
||||||||||||||||||
| Molecular Weight |
836.991
|
||||||||||||||||||
| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)c1cc(Cc2ccc(O)cc2)cc(NC(=O)[C@@H](N)C(C)C)c1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C45H56N8O8/c1-5-27(4)39(52-40(55)31-19-30(18-29-13-15-34(54)16-14-29)20-32(22-31)49-42(57)38(46)26(2)3)43(58)50-35(23-33-24-47-25-48-33)44(59)53-17-9-12-37(53)41(56)51-36(45(60)61)21-28-10-7-6-8-11-28/h6-8,10-11,13-16,19-20,22,24-27,35-39,54H,5,9,12,17-18,21,23,46H2,1-4H3,(H,47,48)(H,49,57)(H,50,58)(H,51,56)(H,52,55)(H,60,61)/t27-,35-,36-,37-,38-,39-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
UPEOODADRHGIFQ-OGAWKEOBSA-N
|
||||||||||||||||||
| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
|
|---|
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01820, Aminopeptidase N
Protein ID: PT05116, Leucyl-cystinyl aminopeptidase