General Information of the Compound
| Compound ID |
CP0413867
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(3S,6R,19R,22S,25S,28R,31S,34S)-6-acetamido-3,22-dibenzyl-25,31-bis[3-(diaminomethylideneamino)propyl]-2,5,10,15,21,24,27,30,33-nonaoxo-28-(sulfanylmethyl)-8,17-dithia-1,4,11,14,20,23,26,29,32-nonazabicyclo[32.3.0]heptatriacontane-19-carboxamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C52H77N17O11S3
|
||||||||||||||||||
| Molecular Weight |
1212.497
|
||||||||||||||||||
| Canonical SMILES |
CC(=O)N[C@H]1CSCC(=O)NCCNC(=O)CSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C52H77N17O11S3/c1-30(70)62-39-27-83-29-42(72)59-21-20-58-41(71)28-82-26-38(43(53)73)68-46(76)35(23-31-11-4-2-5-12-31)65-44(74)33(15-8-18-60-51(54)55)63-47(77)37(25-81)67-45(75)34(16-9-19-61-52(56)57)64-49(79)40-17-10-22-69(40)50(80)36(66-48(39)78)24-32-13-6-3-7-14-32/h2-7,11-14,33-40,81H,8-10,15-29H2,1H3,(H2,53,73)(H,58,71)(H,59,72)(H,62,70)(H,63,77)(H,64,79)(H,65,74)(H,66,78)(H,67,75)(H,68,76)(H4,54,55,60)(H4,56,57,61)/t33-,34-,35-,36-,37-,38-,39-,40-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
QQVOVKUZONBJNB-TZPCGENMSA-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