General Information of the Compound
| Compound ID |
CP0447732
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-aminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C41H56N8O8
|
||||||||||||||||||
| Molecular Weight |
788.947
|
||||||||||||||||||
| Canonical SMILES |
CCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]([C@@H](C)CC)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/C41H56N8O8/c1-4-6-13-30(42)36(51)45-31(20-27-15-17-29(50)18-16-27)37(52)48-35(25(3)5-2)39(54)46-32(22-28-23-43-24-44-28)40(55)49-19-10-14-34(49)38(53)47-33(41(56)57)21-26-11-8-7-9-12-26/h7-9,11-12,15-18,23-25,30-35,50H,4-6,10,13-14,19-22,42H2,1-3H3,(H,43,44)(H,45,51)(H,46,54)(H,47,53)(H,48,52)(H,56,57)/t25-,30-,31-,32-,33-,34-,35-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
MXJAVUJFDFNLLJ-PTQLHCGHSA-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