General Information of the Compound
| Compound ID |
CP0407995
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-methyl-N-(3-methylbutyl)pyrrolidine-2-carboxamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C41H63N9O10S2
|
||||||||||||||||||
| Molecular Weight |
906.142
|
||||||||||||||||||
| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N(C)CCC(C)C
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C41H63N9O10S2/c1-6-24(4)35-39(58)45-27(13-14-32(42)52)36(55)46-29(21-33(43)53)37(56)47-30(40(59)50-17-7-8-31(50)41(60)49(5)18-15-23(2)3)22-62-61-19-16-34(54)44-28(38(57)48-35)20-25-9-11-26(51)12-10-25/h9-12,23-24,27-31,35,51H,6-8,13-22H2,1-5H3,(H2,42,52)(H2,43,53)(H,44,54)(H,45,58)(H,46,55)(H,47,56)(H,48,57)/t24-,27-,28-,29-,30-,31-,35-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
GMDVDUJKSLSYPO-SDBWTMPISA-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