General Information of the Compound
| Compound ID |
CP0424111
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-[[amino-[2-[2-[2-[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-2,6-dimethylpyridin-1-ium-1-yl]ethoxy]ethoxy]ethylcarbamoylamino]methylidene]amino]pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C72H101F12N15O19
|
||||||||||||||||||
| Molecular Weight |
1708.662
|
||||||||||||||||||
| Canonical SMILES |
OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F.CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(=N)NC(=O)NCCOCCOCC[n+]1c(C)cc(\C=C\C=C\c2ccc(cc2)N(C)C)cc1C)C(=O)N[C@@H](CC(C)C)C(O)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C64H97N15O11.4C2HF3O2/c1-9-42(4)55(59(84)74-53(61(86)87)37-41(2)3)75-57(82)52(40-46-22-26-49(80)27-23-46)73-58(83)54-19-14-31-79(54)60(85)51(18-13-28-69-62(66)67)72-56(81)50(65)17-12-29-70-63(68)76-64(88)71-30-33-89-35-36-90-34-32-78-43(5)38-47(39-44(78)6)16-11-10-15-45-20-24-48(25-21-45)77(7)8;4*3-2(4,5)1(6)7/h10-11,15-16,20-27,38-39,41-42,50-55H,9,12-14,17-19,28-37,40,65H2,1-8H3,(H13-,66,67,68,69,70,71,72,73,74,75,76,80,81,82,83,84,86,87,88);4*(H,6,7)/t42-,50-,51-,52-,53-,54-,55-;;;;/m0..../s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
ZPPTZTSNISDQCQ-GUUUUNJBSA-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