General Information of the Compound
| Compound ID |
CP0551451
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
2-[(1R,4S,7S,13R,16R,19R,22R,25S,28R,31S,37S,40S,46S)-19,22,46-tribenzyl-4-[(2S)-butan-2-yl]-16-butyl-13,31-bis(3-carbamimidamidopropyl)-25-[(1R)-1-hydroxyethyl]-3,6,12,15,18,21,24,27,30,33,36,39,45,48-tetradecaoxo-50,51-dithia-2,5,11,14,17,20,23,26,29,32,35,38,44,47-tetradecazatetracyclo[26.20.4.07,11.040,44]dopentacontan-37-yl]acetic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C77H110N20O17S2
|
||||||||||||||||||
| Molecular Weight |
1651.984
|
||||||||||||||||||
| Canonical SMILES |
CCCC[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]3CCCN3C(=O)[C@@H](CCCNC(N)=N)NC1=O)[C@@H](C)CC)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N2)[C@@H](C)O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C77H110N20O17S2/c1-5-7-27-49-65(104)87-50(29-18-33-83-77(80)81)74(113)96-34-20-31-58(96)71(110)94-61(43(3)6-2)72(111)93-55-41-115-116-42-56(69(108)95-62(44(4)98)73(112)90-52(37-46-23-13-9-14-24-46)67(106)88-51(66(105)86-49)36-45-21-11-8-12-22-45)92-64(103)48(28-17-32-82-76(78)79)85-59(99)40-84-63(102)53(39-60(100)101)89-70(109)57-30-19-35-97(57)75(114)54(91-68(55)107)38-47-25-15-10-16-26-47/h8-16,21-26,43-44,48-58,61-62,98H,5-7,17-20,27-42H2,1-4H3,(H,84,102)(H,85,99)(H,86,105)(H,87,104)(H,88,106)(H,89,109)(H,90,112)(H,91,107)(H,92,103)(H,93,111)(H,94,110)(H,95,108)(H,100,101)(H4,78,79,82)(H4,80,81,83)/t43-,44+,48-,49+,50+,51+,52+,53-,54-,55-,56-,57-,58-,61-,62-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
ROIBLPDAKVZLFD-NTOYLDHZSA-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 | |||||||||||||||||||
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