General Information of the Compound
| Compound ID |
CP0460937
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-benzamido-6-(4-nitro-2,1,3-benzoxadiazol-7-yl)hexanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]-N-[(2S)-1-amino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C58H69N13O11
|
||||||||||||||||||
| Molecular Weight |
1124.27
|
||||||||||||||||||
| Canonical SMILES |
CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@H](CCCC(N)c1ccc([N+]([O-])=O)c2nonc12)NC(=O)c1ccccc1)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C58H69N13O11/c1-3-4-22-42(51(60)72)63-56(77)47-25-14-29-69(47)58(79)48-26-15-30-70(48)57(78)45(31-35-16-7-5-8-17-35)66-55(76)44(32-37-33-61-41-23-12-11-20-38(37)41)65-52(73)34(2)62-54(75)43(64-53(74)36-18-9-6-10-19-36)24-13-21-40(59)39-27-28-46(71(80)81)50-49(39)67-82-68-50/h5-12,16-20,23,27-28,33-34,40,42-45,47-48,61H,3-4,13-15,21-22,24-26,29-32,59H2,1-2H3,(H2,60,72)(H,62,75)(H,63,77)(H,64,74)(H,65,73)(H,66,76)/t34-,40?,42-,43-,44-,45-,47-,48-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
PISVQNMMDQNKGS-XPTLQOCUSA-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