General Information of the Compound
| Compound ID |
CP0401015
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(5R,8S,14S,17S,20R,23S,26S,29R)-5-acetamido-8,26-dibenzyl-17,23-bis[3-(diaminomethylideneamino)propyl]-6,9,15,18,21,24,27-heptaoxo-20-(sulfanylmethyl)-3,31-dithia-7,10,16,19,22,25,28,37-octazatricyclo[31.3.1.010,14]heptatriaconta-1(37),33,35-triene-29-carboxamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C53H74N16O9S3
|
||||||||||||||||||
| Molecular Weight |
1175.479
|
||||||||||||||||||
| Canonical SMILES |
CC(=O)N[C@H]1CSCc2cccc(CSC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)NC1=O)C(N)=O)n2
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C53H74N16O9S3/c1-31(70)61-42-30-81-28-35-17-8-16-34(62-35)27-80-29-41(44(54)71)68-47(74)38(24-32-12-4-2-5-13-32)65-45(72)36(18-9-21-59-52(55)56)63-48(75)40(26-79)67-46(73)37(19-10-22-60-53(57)58)64-50(77)43-20-11-23-69(43)51(78)39(66-49(42)76)25-33-14-6-3-7-15-33/h2-8,12-17,36-43,79H,9-11,18-30H2,1H3,(H2,54,71)(H,61,70)(H,63,75)(H,64,77)(H,65,72)(H,66,76)(H,67,73)(H,68,74)(H4,55,56,59)(H4,57,58,60)/t36-,37-,38-,39-,40-,41-,42-,43-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
GAYZEXLPFBTXHN-AQJXLSMYSA-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