General Information of the Compound
| Compound ID |
CP0453607
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2R)-2-[[(2S)-2-[[[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-(2-methylpropyl)carbamoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-phenylpropanamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C45H54N12O6
|
||||||||||||||||||
| Molecular Weight |
859.005
|
||||||||||||||||||
| Canonical SMILES |
CC(C)CN(NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](C)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C45H54N12O6/c1-26(2)24-57(56-44(62)39(19-30-22-50-36-16-10-8-14-33(30)36)53-41(59)34(46)20-31-23-48-25-51-31)45(63)55-38(18-29-21-49-35-15-9-7-13-32(29)35)43(61)54-37(17-28-11-5-4-6-12-28)42(60)52-27(3)40(47)58/h4-16,21-23,25-27,34,37-39,49-50H,17-20,24,46H2,1-3H3,(H2,47,58)(H,48,51)(H,52,60)(H,53,59)(H,54,61)(H,55,63)(H,56,62)/t27-,34-,37+,38-,39+/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
WUBJNGRVHRATEF-DPJXOFTMSA-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