General Information of the Compound
| Compound ID |
CP0464093
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-2-[[(1S)-1-carboxy-5-[[2-[5-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxymethyl]-4-iodotriazol-1-yl]acetyl]amino]pentyl]carbamoylamino]pentanedioic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C31H44IN9O16
|
||||||||||||||||||
| Molecular Weight |
925.644
|
||||||||||||||||||
| Canonical SMILES |
OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)Cn1nnc(I)c1COCCOCCOCCOCCNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(O)=O)C(O)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C31H44IN9O16/c32-28-25(19-57-16-15-56-14-13-55-12-11-54-10-9-33-21-5-4-20(40(50)51)17-24(21)41(52)53)39(38-37-28)18-26(42)34-8-2-1-3-22(29(45)46)35-31(49)36-23(30(47)48)6-7-27(43)44/h4-5,17,22-23,33H,1-3,6-16,18-19H2,(H,34,42)(H,43,44)(H,45,46)(H,47,48)(H2,35,36,49)/t22-,23-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
JHCYAZAUHGAHDN-GOTSBHOMSA-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